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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:03:46 UTC

Update Date

2021-09-26 23:12:17 UTC

HMDB ID

HMDB0256547

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pilaralisib

Description

Pilaralisib belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review a significant number of articles have been published on Pilaralisib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pilaralisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pilaralisib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652310201622462D          

 37 40  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
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  7 12  1  0  0  0  0
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 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 37  1  0  0  0  0
M  END

HMDB0256547
     RDKit          3D
Pilaralisib
 62 65  0  0  0  0  0  0  0  0999 V2000
   -5.0510   -0.5770    3.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -0.7286    2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319    0.2384    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    1.4264    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    2.3604    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    2.1466   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    3.3237   -2.0991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.9349   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    0.7467   -1.9235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.5550   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -1.5699   -1.8694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -2.8049   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -3.8643   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -5.1479   -2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -5.4036   -3.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -4.3705   -3.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -3.0805   -3.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -2.0775   -3.5906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -0.7655   -3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    0.1345   -3.5780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.7549   -3.3381 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0633    2.0665   -4.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    2.7484   -3.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    2.1569   -1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    3.0548   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    3.3144    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    2.6703    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.7643    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    1.0565    0.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1430    1.6483    3.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7487   -1.1838    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    0.3720    4.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.5321   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.0254    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6598    1.5953   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4652   -5.9835   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -6.4095   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5846    3.5534   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0833    0.4941    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    1.5438    2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    1.3430    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    0.0148    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1533    0.0938    4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    0.8173   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.9067    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  4  5  1  0
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  6  7  1  0
  6  8  1  0
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  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 29 30  1  0
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 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 28 36  2  0
  8 37  2  0
 37  3  1  0
 19 10  1  0
 36 24  1  0
 17 12  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  9 43  1  0
 13 44  1  0
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 37 62  1  0
M  END

  Mrv1652310201622462D          

 37 40  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 35  1  0  0  0  0
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  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256547

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(Cl)C(NC2=C(NS(=O)(=O)C3=CC(NC(=O)C(C)(C)N)=CC=C3)N=C3C=CC=CC3=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)

> <INCHI_KEY>
QINPEPAQOBZPOF-UHFFFAOYSA-N

> <FORMULA>
C25H25ClN6O4S

> <MOLECULAR_WEIGHT>
541.02

> <EXACT_MASS>
540.1346522

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.893473214323976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[3-({3-[(2-chloro-5-methoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-2-methylpropanamide

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.268829035916095

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.271564710989423

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.989901734538064

> <JCHEM_PKA_STRONGEST_BASIC>
8.48264582483274

> <JCHEM_POLAR_SURFACE_AREA>
148.33

> <JCHEM_REFRACTIVITY>
142.09370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-[3-({3-[(2-chloro-5-methoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256547
     RDKit          3D
Pilaralisib
 62 65  0  0  0  0  0  0  0  0999 V2000
   -5.0510   -0.5770    3.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -0.7286    2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319    0.2384    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    1.4264    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    2.3604    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    2.1466   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    3.3237   -2.0991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.9349   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    0.7467   -1.9235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.5550   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -1.5699   -1.8694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -2.8049   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -3.8643   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -5.1479   -2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -5.4036   -3.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -4.3705   -3.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -3.0805   -3.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -2.0775   -3.5906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -0.7655   -3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    0.1345   -3.5780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.7549   -3.3381 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0633    2.0665   -4.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    2.7484   -3.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    2.1569   -1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    3.0548   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    3.3144    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    2.6703    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.7643    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    1.0565    0.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    1.0366    2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    1.6483    3.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    0.2514    2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    0.8248    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487   -1.1838    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    0.3720    4.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.5321   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.0254    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769   -0.8107    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -1.2897    4.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    0.4665    3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    1.6779    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    3.3198    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    1.5953   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -3.6758   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -5.9835   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -6.4095   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -4.5642   -4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -0.3443   -4.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    3.5534   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    4.0187    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    2.9014    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    0.4941    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    1.5438    2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    1.3430    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    0.0148    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -1.3118    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532   -1.6313    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492   -1.7218    3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    1.3495    4.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    0.0938    4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    0.8173   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.9067    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 28 36  2  0
  8 37  2  0
 37  3  1  0
 19 10  1  0
 36 24  1  0
 17 12  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  9 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 20 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 33 53  1  0
 33 54  1  0
 33 55  1  0
 34 56  1  0
 34 57  1  0
 34 58  1  0
 35 59  1  0
 35 60  1  0
 36 61  1  0
 37 62  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.771 -10.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       0.000  -4.620   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34 Cl   UNK     0       2.667   1.540   0.000  0.00  0.00          Cl+0
HETATM   35  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.231 -12.884   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4   37                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   17                                                       
CONECT   27   18   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   30   36                                                       
CONECT   36   35                                                            
CONECT   37    2                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0256547
HETATM    1  C1  UNL     1      -5.051  -0.577   3.271  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.191  -0.729   2.161  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.032   0.238   1.192  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.707   1.426   1.234  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.500   2.360   0.225  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.652   2.147  -0.811  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -3.428   3.324  -2.099  1.00  0.00          CL  
HETATM    8  C6  UNL     1      -2.946   0.935  -0.880  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.990   0.747  -1.923  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.595  -0.555  -2.288  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.420  -1.570  -1.869  1.00  0.00           N  
HETATM   12  C8  UNL     1      -2.205  -2.805  -2.331  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.008  -3.864  -1.939  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.837  -5.148  -2.376  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.806  -5.404  -3.256  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.980  -4.371  -3.671  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.186  -3.081  -3.205  1.00  0.00           C  
HETATM   18  N3  UNL     1      -0.401  -2.077  -3.591  1.00  0.00           N  
HETATM   19  C14 UNL     1      -0.580  -0.766  -3.139  1.00  0.00           C  
HETATM   20  N4  UNL     1       0.379   0.134  -3.578  1.00  0.00           N  
HETATM   21  S1  UNL     1       0.695   1.755  -3.338  1.00  0.00           S  
HETATM   22  O2  UNL     1       2.063   2.066  -4.080  1.00  0.00           O  
HETATM   23  O3  UNL     1      -0.246   2.748  -3.928  1.00  0.00           O  
HETATM   24  C15 UNL     1       1.016   2.157  -1.651  1.00  0.00           C  
HETATM   25  C16 UNL     1       0.241   3.055  -0.964  1.00  0.00           C  
HETATM   26  C17 UNL     1       0.517   3.314   0.343  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.587   2.670   0.993  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.390   1.764   0.346  1.00  0.00           C  
HETATM   29  N5  UNL     1       3.467   1.056   0.895  1.00  0.00           N  
HETATM   30  C20 UNL     1       3.788   1.037   2.255  1.00  0.00           C  
HETATM   31  O4  UNL     1       3.143   1.648   3.147  1.00  0.00           O  
HETATM   32  C21 UNL     1       4.974   0.251   2.765  1.00  0.00           C  
HETATM   33  C22 UNL     1       6.227   0.825   2.120  1.00  0.00           C  
HETATM   34  C23 UNL     1       4.749  -1.184   2.377  1.00  0.00           C  
HETATM   35  N6  UNL     1       5.049   0.372   4.202  1.00  0.00           N  
HETATM   36  C24 UNL     1       2.061   1.532  -1.008  1.00  0.00           C  
HETATM   37  C25 UNL     1      -3.171   0.025   0.137  1.00  0.00           C  
HETATM   38  H1  UNL     1      -6.077  -0.811   2.967  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.748  -1.290   4.051  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.998   0.466   3.649  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.398   1.678   2.019  1.00  0.00           H  
HETATM   42  H5  UNL     1      -5.038   3.320   0.246  1.00  0.00           H  
HETATM   43  H6  UNL     1      -1.660   1.595  -2.376  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.819  -3.676  -1.250  1.00  0.00           H  
HETATM   45  H8  UNL     1      -3.465  -5.984  -2.071  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.654  -6.409  -3.612  1.00  0.00           H  
HETATM   47  H10 UNL     1      -0.175  -4.564  -4.359  1.00  0.00           H  
HETATM   48  H11 UNL     1       1.138  -0.344  -4.275  1.00  0.00           H  
HETATM   49  H12 UNL     1      -0.585   3.553  -1.492  1.00  0.00           H  
HETATM   50  H13 UNL     1      -0.080   4.019   0.901  1.00  0.00           H  
HETATM   51  H14 UNL     1       1.787   2.901   2.025  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.083   0.494   0.257  1.00  0.00           H  
HETATM   53  H16 UNL     1       6.686   1.544   2.851  1.00  0.00           H  
HETATM   54  H17 UNL     1       5.988   1.343   1.186  1.00  0.00           H  
HETATM   55  H18 UNL     1       6.940   0.015   1.907  1.00  0.00           H  
HETATM   56  H19 UNL     1       4.054  -1.312   1.515  1.00  0.00           H  
HETATM   57  H20 UNL     1       5.753  -1.631   2.191  1.00  0.00           H  
HETATM   58  H21 UNL     1       4.349  -1.722   3.283  1.00  0.00           H  
HETATM   59  H22 UNL     1       5.268   1.349   4.513  1.00  0.00           H  
HETATM   60  H23 UNL     1       4.153   0.094   4.659  1.00  0.00           H  
HETATM   61  H24 UNL     1       2.683   0.817  -1.542  1.00  0.00           H  
HETATM   62  H25 UNL     1      -2.603  -0.907   0.117  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   41
CONECT    5    6    6   42
CONECT    6    7    8
CONECT    8    9   37   37
CONECT    9   10   43
CONECT   10   11   11   19
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   18
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   48
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   25   25   36
CONECT   25   26   49
CONECT   26   27   27   50
CONECT   27   28   51
CONECT   28   29   36   36
CONECT   29   30   52
CONECT   30   31   31   32
CONECT   32   33   34   35
CONECT   33   53   54   55
CONECT   34   56   57   58
CONECT   35   59   60
CONECT   36   61
CONECT   37   62
END

HMDB0256547
     RDKit          3D
Pilaralisib
 62 65  0  0  0  0  0  0  0  0999 V2000
   -5.0510   -0.5770    3.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -0.7286    2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319    0.2384    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    1.4264    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    2.3604    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    2.1466   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    3.3237   -2.0991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.9349   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    0.7467   -1.9235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.5550   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -1.5699   -1.8694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -2.8049   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -3.8643   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -5.1479   -2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -5.4036   -3.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -4.3705   -3.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -3.0805   -3.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -2.0775   -3.5906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -0.7655   -3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    0.1345   -3.5780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.7549   -3.3381 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0633    2.0665   -4.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    2.7484   -3.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    2.1569   -1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    3.0548   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    3.3144    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    2.6703    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.7643    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    1.0565    0.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    1.0366    2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    1.6483    3.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    0.2514    2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    0.8248    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487   -1.1838    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    0.3720    4.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.5321   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.0254    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769   -0.8107    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -1.2897    4.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    0.4665    3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    1.6779    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    3.3198    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    1.5953   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -3.6758   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -5.9835   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -6.4095   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -4.5642   -4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -0.3443   -4.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    3.5534   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    4.0187    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    2.9014    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    0.4941    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    1.5438    2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    1.3430    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    0.0148    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -1.3118    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532   -1.6313    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492   -1.7218    3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    1.3495    4.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    0.0938    4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    0.8173   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.9067    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 28 36  2  0
  8 37  2  0
 37  3  1  0
 19 10  1  0
 36 24  1  0
 17 12  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  9 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 20 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 33 53  1  0
 33 54  1  0
 33 55  1  0
 34 56  1  0
 34 57  1  0
 34 58  1  0
 35 59  1  0
 35 60  1  0
 36 61  1  0
 37 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SAR-245408XL-147pilaralisib	ChEMBL
SAR245408	ChEMBL

Chemical Formula

C₂₅H₂₅ClN₆O₄S

Average Molecular Weight

541.02

Monoisotopic Molecular Weight

540.1346522

IUPAC Name

2-amino-N-[3-({3-[(2-chloro-5-methoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-2-methylpropanamide

Traditional Name

2-amino-N-[3-({3-[(2-chloro-5-methoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-2-methylpropanamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(Cl)C(NC2=C(NS(=O)(=O)C3=CC(NC(=O)C(C)(C)N)=CC=C3)N=C3C=CC=CC3=N2)=C1

InChI Identifier

InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)

InChI Key

QINPEPAQOBZPOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Anilide
M-xylene
Xylene
Pyrrolizidine
N-arylamide
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256547)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.98	ALOGPS
logP	3.27	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	5.99	ChemAxon
pKa (Strongest Basic)	8.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.33 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.09 m³·mol⁻¹	ChemAxon
Polarizability	52.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.116	30932474
DeepCCS	[M-H]-	215.72	30932474
DeepCCS	[M-2H]-	248.604	30932474
DeepCCS	[M+Na]+	224.028	30932474
AllCCS	[M+H]+	222.8	32859911
AllCCS	[M+H-H2O]+	221.3	32859911
AllCCS	[M+NH4]+	224.2	32859911
AllCCS	[M+Na]+	224.6	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	213.0	32859911
AllCCS	[M+HCOO]-	213.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pilaralisib	COC1=CC=C(Cl)C(NC2=C(NS(=O)(=O)C3=CC(NC(=O)C(C)(C)N)=CC=C3)N=C3C=CC=CC3=N2)=C1	6346.4	Standard polar	33892256
Pilaralisib	COC1=CC=C(Cl)C(NC2=C(NS(=O)(=O)C3=CC(NC(=O)C(C)(C)N)=CC=C3)N=C3C=CC=CC3=N2)=C1	4181.0	Standard non polar	33892256
Pilaralisib	COC1=CC=C(Cl)C(NC2=C(NS(=O)(=O)C3=CC(NC(=O)C(C)(C)N)=CC=C3)N=C3C=CC=CC3=N2)=C1	4748.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pilaralisib,1TMS,isomer #1	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C)=C2)=C1	4724.2	Semi standard non polar	33892256
Pilaralisib,1TMS,isomer #1	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C)=C2)=C1	4052.5	Standard non polar	33892256
Pilaralisib,1TMS,isomer #1	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C)=C2)=C1	7136.6	Standard polar	33892256
Pilaralisib,1TMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)[Si](C)(C)C)=C1	4510.3	Semi standard non polar	33892256
Pilaralisib,1TMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)[Si](C)(C)C)=C1	3954.2	Standard non polar	33892256
Pilaralisib,1TMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)[Si](C)(C)C)=C1	7282.8	Standard polar	33892256
Pilaralisib,1TMS,isomer #3	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)=C1	4547.2	Semi standard non polar	33892256
Pilaralisib,1TMS,isomer #3	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)=C1	4171.3	Standard non polar	33892256
Pilaralisib,1TMS,isomer #3	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)=C1	7365.0	Standard polar	33892256
Pilaralisib,1TMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C)=C2)=C1	4431.4	Semi standard non polar	33892256
Pilaralisib,1TMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C)=C2)=C1	3857.7	Standard non polar	33892256
Pilaralisib,1TMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C)=C2)=C1	7331.8	Standard polar	33892256
Pilaralisib,2TMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4466.8	Semi standard non polar	33892256
Pilaralisib,2TMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4093.9	Standard non polar	33892256
Pilaralisib,2TMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	6400.8	Standard polar	33892256
Pilaralisib,2TMS,isomer #2	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C)=C2)=C1	4518.6	Semi standard non polar	33892256
Pilaralisib,2TMS,isomer #2	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C)=C2)=C1	4275.0	Standard non polar	33892256
Pilaralisib,2TMS,isomer #2	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C)=C2)=C1	6539.8	Standard polar	33892256
Pilaralisib,2TMS,isomer #3	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4422.8	Semi standard non polar	33892256
Pilaralisib,2TMS,isomer #3	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4027.3	Standard non polar	33892256
Pilaralisib,2TMS,isomer #3	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	6517.7	Standard polar	33892256
Pilaralisib,2TMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4673.6	Semi standard non polar	33892256
Pilaralisib,2TMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4233.0	Standard non polar	33892256
Pilaralisib,2TMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)=C2)=C1	6808.7	Standard polar	33892256
Pilaralisib,2TMS,isomer #5	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)[Si](C)(C)C)=C1	4310.9	Semi standard non polar	33892256
Pilaralisib,2TMS,isomer #5	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)[Si](C)(C)C)=C1	4249.3	Standard non polar	33892256
Pilaralisib,2TMS,isomer #5	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)[Si](C)(C)C)=C1	6761.8	Standard polar	33892256
Pilaralisib,2TMS,isomer #6	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4255.3	Semi standard non polar	33892256
Pilaralisib,2TMS,isomer #6	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	3922.4	Standard non polar	33892256
Pilaralisib,2TMS,isomer #6	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	6650.2	Standard polar	33892256
Pilaralisib,2TMS,isomer #7	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C)=C2)=C1	4282.7	Semi standard non polar	33892256
Pilaralisib,2TMS,isomer #7	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C)=C2)=C1	4253.7	Standard non polar	33892256
Pilaralisib,2TMS,isomer #7	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C)=C2)=C1	6770.5	Standard polar	33892256
Pilaralisib,3TMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4290.2	Semi standard non polar	33892256
Pilaralisib,3TMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4350.7	Standard non polar	33892256
Pilaralisib,3TMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	5929.2	Standard polar	33892256
Pilaralisib,3TMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4265.6	Semi standard non polar	33892256
Pilaralisib,3TMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4096.8	Standard non polar	33892256
Pilaralisib,3TMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	5845.4	Standard polar	33892256
Pilaralisib,3TMS,isomer #3	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4496.2	Semi standard non polar	33892256
Pilaralisib,3TMS,isomer #3	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4283.6	Standard non polar	33892256
Pilaralisib,3TMS,isomer #3	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	6115.5	Standard polar	33892256
Pilaralisib,3TMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4289.9	Semi standard non polar	33892256
Pilaralisib,3TMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4349.9	Standard non polar	33892256
Pilaralisib,3TMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	6001.8	Standard polar	33892256
Pilaralisib,3TMS,isomer #5	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4545.7	Semi standard non polar	33892256
Pilaralisib,3TMS,isomer #5	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4480.4	Standard non polar	33892256
Pilaralisib,3TMS,isomer #5	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)=C2)=C1	6266.8	Standard polar	33892256
Pilaralisib,3TMS,isomer #6	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4468.0	Semi standard non polar	33892256
Pilaralisib,3TMS,isomer #6	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4233.3	Standard non polar	33892256
Pilaralisib,3TMS,isomer #6	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	6235.4	Standard polar	33892256
Pilaralisib,3TMS,isomer #7	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4149.4	Semi standard non polar	33892256
Pilaralisib,3TMS,isomer #7	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4323.7	Standard non polar	33892256
Pilaralisib,3TMS,isomer #7	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	6200.2	Standard polar	33892256
Pilaralisib,4TMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4184.1	Semi standard non polar	33892256
Pilaralisib,4TMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4436.0	Standard non polar	33892256
Pilaralisib,4TMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	5502.7	Standard polar	33892256
Pilaralisib,4TMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4412.7	Semi standard non polar	33892256
Pilaralisib,4TMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4560.0	Standard non polar	33892256
Pilaralisib,4TMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	5723.6	Standard polar	33892256
Pilaralisib,4TMS,isomer #3	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4397.8	Semi standard non polar	33892256
Pilaralisib,4TMS,isomer #3	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4308.1	Standard non polar	33892256
Pilaralisib,4TMS,isomer #3	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	5651.6	Standard polar	33892256
Pilaralisib,4TMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4422.4	Semi standard non polar	33892256
Pilaralisib,4TMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4541.1	Standard non polar	33892256
Pilaralisib,4TMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	5802.0	Standard polar	33892256
Pilaralisib,1TBDMS,isomer #1	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)=C2)=C1	4918.9	Semi standard non polar	33892256
Pilaralisib,1TBDMS,isomer #1	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)=C2)=C1	4271.3	Standard non polar	33892256
Pilaralisib,1TBDMS,isomer #1	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)=C2)=C1	6963.2	Standard polar	33892256
Pilaralisib,1TBDMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)[Si](C)(C)C(C)(C)C)=C1	4740.3	Semi standard non polar	33892256
Pilaralisib,1TBDMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)[Si](C)(C)C(C)(C)C)=C1	4184.5	Standard non polar	33892256
Pilaralisib,1TBDMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)[Si](C)(C)C(C)(C)C)=C1	7137.6	Standard polar	33892256
Pilaralisib,1TBDMS,isomer #3	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)=C1	4796.8	Semi standard non polar	33892256
Pilaralisib,1TBDMS,isomer #3	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)=C1	4387.1	Standard non polar	33892256
Pilaralisib,1TBDMS,isomer #3	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)=C1	7229.0	Standard polar	33892256
Pilaralisib,1TBDMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)=C2)=C1	4709.6	Semi standard non polar	33892256
Pilaralisib,1TBDMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)=C2)=C1	4124.8	Standard non polar	33892256
Pilaralisib,1TBDMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)=C2)=C1	7175.2	Standard polar	33892256
Pilaralisib,2TBDMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4867.6	Semi standard non polar	33892256
Pilaralisib,2TBDMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4525.2	Standard non polar	33892256
Pilaralisib,2TBDMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	6211.2	Standard polar	33892256
Pilaralisib,2TBDMS,isomer #2	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)=C2)=C1	4915.8	Semi standard non polar	33892256
Pilaralisib,2TBDMS,isomer #2	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)=C2)=C1	4722.5	Standard non polar	33892256
Pilaralisib,2TBDMS,isomer #2	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)=C2)=C1	6341.6	Standard polar	33892256
Pilaralisib,2TBDMS,isomer #3	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	4846.7	Semi standard non polar	33892256
Pilaralisib,2TBDMS,isomer #3	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	4488.7	Standard non polar	33892256
Pilaralisib,2TBDMS,isomer #3	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	6330.7	Standard polar	33892256
Pilaralisib,2TBDMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	5103.8	Semi standard non polar	33892256
Pilaralisib,2TBDMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	4598.6	Standard non polar	33892256
Pilaralisib,2TBDMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	6539.4	Standard polar	33892256
Pilaralisib,2TBDMS,isomer #5	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)[Si](C)(C)C(C)(C)C)=C1	4748.7	Semi standard non polar	33892256
Pilaralisib,2TBDMS,isomer #5	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)[Si](C)(C)C(C)(C)C)=C1	4693.6	Standard non polar	33892256
Pilaralisib,2TBDMS,isomer #5	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)[Si](C)(C)C(C)(C)C)=C1	6560.0	Standard polar	33892256
Pilaralisib,2TBDMS,isomer #6	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4737.9	Semi standard non polar	33892256
Pilaralisib,2TBDMS,isomer #6	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4428.1	Standard non polar	33892256
Pilaralisib,2TBDMS,isomer #6	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	6469.1	Standard polar	33892256
Pilaralisib,2TBDMS,isomer #7	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)=C2)=C1	4745.1	Semi standard non polar	33892256
Pilaralisib,2TBDMS,isomer #7	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)=C2)=C1	4696.8	Standard non polar	33892256
Pilaralisib,2TBDMS,isomer #7	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)=C2)=C1	6568.3	Standard polar	33892256
Pilaralisib,3TBDMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4901.4	Semi standard non polar	33892256
Pilaralisib,3TBDMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	5036.8	Standard non polar	33892256
Pilaralisib,3TBDMS,isomer #1	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	5839.7	Standard polar	33892256
Pilaralisib,3TBDMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4877.0	Semi standard non polar	33892256
Pilaralisib,3TBDMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4765.5	Standard non polar	33892256
Pilaralisib,3TBDMS,isomer #2	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	5787.2	Standard polar	33892256
Pilaralisib,3TBDMS,isomer #3	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	5137.4	Semi standard non polar	33892256
Pilaralisib,3TBDMS,isomer #3	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4849.8	Standard non polar	33892256
Pilaralisib,3TBDMS,isomer #3	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	5946.9	Standard polar	33892256
Pilaralisib,3TBDMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	4910.5	Semi standard non polar	33892256
Pilaralisib,3TBDMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	5034.4	Standard non polar	33892256
Pilaralisib,3TBDMS,isomer #4	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	5907.4	Standard polar	33892256
Pilaralisib,3TBDMS,isomer #5	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	5152.3	Semi standard non polar	33892256
Pilaralisib,3TBDMS,isomer #5	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	5109.5	Standard non polar	33892256
Pilaralisib,3TBDMS,isomer #5	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	6068.9	Standard polar	33892256
Pilaralisib,3TBDMS,isomer #6	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	5106.4	Semi standard non polar	33892256
Pilaralisib,3TBDMS,isomer #6	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	4822.4	Standard non polar	33892256
Pilaralisib,3TBDMS,isomer #6	COC1=CC=C(Cl)C(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	6063.9	Standard polar	33892256
Pilaralisib,3TBDMS,isomer #7	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4784.1	Semi standard non polar	33892256
Pilaralisib,3TBDMS,isomer #7	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	5001.2	Standard non polar	33892256
Pilaralisib,3TBDMS,isomer #7	COC1=CC=C(Cl)C(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC(N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	6084.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pilaralisib 10V, Positive-QTOF	splash10-0006-3000290000-d3c71c19022240f8d646	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pilaralisib 20V, Positive-QTOF	splash10-0a4i-9000000000-f6c37c6ca9d53ad1da70	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pilaralisib 40V, Positive-QTOF	splash10-0a4i-9000200000-681d649c06f5d8c2a9cb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pilaralisib 10V, Negative-QTOF	splash10-000i-0100090000-677f73fd0544db2bc72d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pilaralisib 20V, Negative-QTOF	splash10-000l-1440190000-1e3e27e1727030524fc3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pilaralisib 40V, Negative-QTOF	splash10-008c-9761210000-b8237fa54272b39a5511	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11772

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29340997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pilaralisib (HMDB0256547)

MOL for HMDB0256547 (Pilaralisib)

3D MOL for HMDB0256547 (Pilaralisib)

3D SDF for HMDB0256547 (Pilaralisib)

3D-SDF for HMDB0256547 (Pilaralisib)

PDB for HMDB0256547 (Pilaralisib)

3D PDB for HMDB0256547 (Pilaralisib)

SMILES for HMDB0256547 (Pilaralisib)

INCHI for HMDB0256547 (Pilaralisib)

Structure for HMDB0256547 (Pilaralisib)

3D Structure for HMDB0256547 (Pilaralisib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra