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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:27:29 UTC

Update Date

2021-09-26 23:14:58 UTC

HMDB ID

HMDB0258214

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Seletalisib

Description

3-{8-chloro-3-[2,2,2-trifluoro-1-({pyrido[3,2-d]pyrimidin-4-yl}amino)ethyl]quinolin-2-yl}-1λ⁵-pyridin-1-one belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Based on a literature review very few articles have been published on 3-{8-chloro-3-[2,2,2-trifluoro-1-({pyrido[3,2-d]pyrimidin-4-yl}amino)ethyl]quinolin-2-yl}-1λ⁵-pyridin-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Seletalisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Seletalisib 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


  Mrv1652309112121272D          

 34 38  0  0  0  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   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
   -1.4289    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 Cl  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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  3  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    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
    2.8579    2.4750    0.0000 O   0  5  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  CHG  2  14   1  18  -1
M  END

HMDB0258214
     RDKit          3D
Seletalisib
 48 52  0  0  0  0  0  0  0  0999 V2000
    0.0354   -3.3541   -2.6795 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0282   -2.7723   -2.0077 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2016   -3.3869   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -2.8238   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.6532   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.0120   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    0.2160    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    1.1604   -0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    2.2823    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570    3.2437   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842    2.8968   -1.5248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    4.4292    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    4.7001    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    3.7323    2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    2.5760    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    1.6285    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    0.4449    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -0.4262    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -0.2560    0.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.0567    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -2.3768    0.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -3.0980   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -2.5844   -0.8970 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -1.2683   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.6655   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    0.6919   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    1.4386   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081    0.8497   -0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -0.4893   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -1.5293    2.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -2.4617    2.0377 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -1.0877    3.7403 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -2.2433    2.6855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -1.5910   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -4.3329   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -3.3594   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.1960   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    5.1727    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    5.6326    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    3.9301    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    1.8579    2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.3547    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.7455    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -4.1793    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -1.2691   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1714   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    2.4983   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -1.1806   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 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  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  6 34  2  0
 34  2  1  0
 17  7  1  0
 29 20  1  0
 15  9  1  0
 29 24  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 34 48  1  0
M  CHG  2   1  -1   2   1
M  END


  Mrv1652309112121272D          

 34 38  0  0  0  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   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
   -1.4289    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 Cl  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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  3  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    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
    2.8579    2.4750    0.0000 O   0  5  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  CHG  2  14   1  18  -1
M  END
> <DATABASE_ID>
HMDB0258214

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+]1=CC=CC(=C1)C1=C(C=C2C=CC=C(Cl)C2=N1)C(NC1=NC=NC2=C1N=CC=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)

> <INCHI_KEY>
LNLJHGXOFYUARS-UHFFFAOYSA-N

> <FORMULA>
C23H14ClF3N6O

> <MOLECULAR_WEIGHT>
482.85

> <EXACT_MASS>
482.0869713

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
43.95381966026629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{8-chloro-3-[2,2,2-trifluoro-1-({pyrido[3,2-d]pyrimidin-4-yl}amino)ethyl]quinolin-2-yl}pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.7167581833333334

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.709398764245439

> <JCHEM_PKA_STRONGEST_BASIC>
5.092530409794249

> <JCHEM_POLAR_SURFACE_AREA>
90.53

> <JCHEM_REFRACTIVITY>
121.15750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[8-chloro-3-(2,2,2-trifluoro-1-{pyrido[3,2-d]pyrimidin-4-ylamino}ethyl)quinolin-2-yl]pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258214
     RDKit          3D
Seletalisib
 48 52  0  0  0  0  0  0  0  0999 V2000
    0.0354   -3.3541   -2.6795 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0282   -2.7723   -2.0077 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2016   -3.3869   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -2.8238   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.6532   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.0120   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    0.2160    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    1.1604   -0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    2.2823    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570    3.2437   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842    2.8968   -1.5248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    4.4292    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    4.7001    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    3.7323    2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    2.5760    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    1.6285    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    0.4449    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -0.4262    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -0.2560    0.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.0567    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -2.3768    0.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -3.0980   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -2.5844   -0.8970 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -1.2683   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.6655   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    0.6919   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    1.4386   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081    0.8497   -0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -0.4893   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -1.5293    2.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -2.4617    2.0377 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -1.0877    3.7403 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -2.2433    2.6855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -1.5910   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -4.3329   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -3.3594   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.1960   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    5.1727    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    5.6326    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    3.9301    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    1.8579    2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.3547    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.7455    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -4.1793    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -1.2691   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1714   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    2.4983   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -1.1806   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 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  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  6 34  2  0
 34  2  1  0
 17  7  1  0
 29 20  1  0
 15  9  1  0
 29 24  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 34 48  1  0
M  CHG  2   1  -1   2   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334   6.930   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      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       0.000   9.240   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O-1
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0      -4.001   0.770   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      -1.897   0.206   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -3.437   2.874   0.000  0.00  0.00           F+0
HETATM   24  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+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  -0.770   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    6   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   14                                                            
CONECT   19    5   20   24                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0258214
HETATM    1  O1  UNL     1       0.035  -3.354  -2.679  1.00  0.00           O1-
HETATM    2  N1  UNL     1      -1.028  -2.772  -2.008  1.00  0.00           N1+
HETATM    3  C1  UNL     1      -2.202  -3.387  -2.028  1.00  0.00           C  
HETATM    4  C2  UNL     1      -3.253  -2.824  -1.346  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.045  -1.653  -0.671  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.795  -1.012  -0.655  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.731   0.216   0.095  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.659   1.160  -0.311  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.861   2.282   0.334  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.757   3.244  -0.086  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -4.684   2.897  -1.525  1.00  0.00          CL  
HETATM   12  C8  UNL     1      -3.896   4.429   0.617  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.168   4.700   1.749  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.264   3.732   2.181  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.148   2.576   1.468  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.204   1.629   1.891  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.969   0.445   1.222  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.194  -0.426   1.496  1.00  0.00           C  
HETATM   19  N3  UNL     1       1.295  -0.256   0.616  1.00  0.00           N  
HETATM   20  C15 UNL     1       2.340  -1.057   0.192  1.00  0.00           C  
HETATM   21  N4  UNL     1       2.407  -2.377   0.420  1.00  0.00           N  
HETATM   22  C16 UNL     1       3.388  -3.098  -0.110  1.00  0.00           C  
HETATM   23  N5  UNL     1       4.369  -2.584  -0.897  1.00  0.00           N  
HETATM   24  C17 UNL     1       4.348  -1.268  -1.153  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.354  -0.666  -1.918  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.311   0.692  -2.112  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.285   1.439  -1.559  1.00  0.00           C  
HETATM   28  N6  UNL     1       3.308   0.850  -0.816  1.00  0.00           N  
HETATM   29  C21 UNL     1       3.355  -0.489  -0.626  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.047  -1.529   2.451  1.00  0.00           C  
HETATM   31  F1  UNL     1      -0.928  -2.462   2.038  1.00  0.00           F  
HETATM   32  F2  UNL     1      -0.355  -1.088   3.740  1.00  0.00           F  
HETATM   33  F3  UNL     1       1.193  -2.243   2.685  1.00  0.00           F  
HETATM   34  C23 UNL     1      -0.804  -1.591  -1.335  1.00  0.00           C  
HETATM   35  H1  UNL     1      -2.292  -4.333  -2.584  1.00  0.00           H  
HETATM   36  H2  UNL     1      -4.187  -3.359  -1.409  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.898  -1.196  -0.123  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.634   5.173   0.243  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.299   5.633   2.274  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.684   3.930   3.057  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.643   1.858   2.784  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.732   0.355   2.373  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.284   0.745   0.175  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.455  -4.179   0.054  1.00  0.00           H  
HETATM   45  H11 UNL     1       6.144  -1.269  -2.334  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.077   1.171  -2.695  1.00  0.00           H  
HETATM   47  H13 UNL     1       4.268   2.498  -1.733  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.200  -1.181  -1.441  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   34
CONECT    3    4   35
CONECT    4    5    5   36
CONECT    5    6   37
CONECT    6    7   34   34
CONECT    7    8    8   17
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   12
CONECT   12   13   13   38
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16
CONECT   16   17   17   41
CONECT   17   18
CONECT   18   19   30   42
CONECT   19   20   43
CONECT   20   21   21   29
CONECT   21   22
CONECT   22   23   23   44
CONECT   23   24
CONECT   24   25   25   29
CONECT   25   26   45
CONECT   26   27   27   46
CONECT   27   28   47
CONECT   28   29   29
CONECT   30   31   32   33
CONECT   34   48
END

HMDB0258214
     RDKit          3D
Seletalisib
 48 52  0  0  0  0  0  0  0  0999 V2000
    0.0354   -3.3541   -2.6795 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0282   -2.7723   -2.0077 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2016   -3.3869   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -2.8238   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.6532   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.0120   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    0.2160    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    1.1604   -0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    2.2823    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570    3.2437   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842    2.8968   -1.5248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    4.4292    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    4.7001    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    3.7323    2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    2.5760    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    1.6285    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    0.4449    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -0.4262    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -0.2560    0.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.0567    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -2.3768    0.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -3.0980   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -2.5844   -0.8970 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -1.2683   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.6655   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    0.6919   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    1.4386   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081    0.8497   -0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -0.4893   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -1.5293    2.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -2.4617    2.0377 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -1.0877    3.7403 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -2.2433    2.6855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -1.5910   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -4.3329   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -3.3594   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.1960   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    5.1727    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    5.6326    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    3.9301    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    1.8579    2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.3547    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.7455    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -4.1793    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -1.2691   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1714   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    2.4983   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -1.1806   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 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  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  6 34  2  0
 34  2  1  0
 17  7  1  0
 29 20  1  0
 15  9  1  0
 29 24  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 34 48  1  0
M  CHG  2   1  -1   2   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₁₄ClF₃N₆O

Average Molecular Weight

482.85

Monoisotopic Molecular Weight

482.0869713

IUPAC Name

3-{8-chloro-3-[2,2,2-trifluoro-1-({pyrido[3,2-d]pyrimidin-4-yl}amino)ethyl]quinolin-2-yl}pyridin-1-ium-1-olate

Traditional Name

3-[8-chloro-3-(2,2,2-trifluoro-1-{pyrido[3,2-d]pyrimidin-4-ylamino}ethyl)quinolin-2-yl]pyridin-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

[O-][N+]1=CC=CC(=C1)C1=C(C=C2C=CC=C(Cl)C2=N1)C(NC1=NC=NC2=C1N=CC=C2)C(F)(F)F

InChI Identifier

InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)

InChI Key

LNLJHGXOFYUARS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

Bipyridine
Haloquinoline
Chloroquinoline
Quinoline
Pyridopyrimidine
Secondary aliphatic/aromatic amine
Aminopyrimidine
Imidolactam
Benzenoid
Pyrimidine
Pyridinium
Aryl halide
Aryl chloride
Heteroaromatic compound
Azacycle
Secondary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Amine
Alkyl halide
Alkyl fluoride
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)

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	4.34	ALOGPS
logP	3.72	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.71	ChemAxon
pKa (Strongest Basic)	5.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	121.16 m³·mol⁻¹	ChemAxon
Polarizability	43.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.984	30932474
DeepCCS	[M-H]-	195.589	30932474
DeepCCS	[M-2H]-	228.99	30932474
DeepCCS	[M+Na]+	204.031	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Seletalisib	[O-][N+]1=CC=CC(=C1)C1=C(C=C2C=CC=C(Cl)C2=N1)C(NC1=NC=NC2=C1N=CC=C2)C(F)(F)F	4591.4	Standard polar	33892256
Seletalisib	[O-][N+]1=CC=CC(=C1)C1=C(C=C2C=CC=C(Cl)C2=N1)C(NC1=NC=NC2=C1N=CC=C2)C(F)(F)F	3653.7	Standard non polar	33892256
Seletalisib	[O-][N+]1=CC=CC(=C1)C1=C(C=C2C=CC=C(Cl)C2=N1)C(NC1=NC=NC2=C1N=CC=C2)C(F)(F)F	4300.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Seletalisib,1TMS,isomer #1	C[Si](C)(C)N(C1=NC=NC2=CC=CN=C12)C(C1=CC2=CC=CC(Cl)=C2N=C1C1=CC=C[N+]([O-])=C1)C(F)(F)F	3630.4	Semi standard non polar	33892256
Seletalisib,1TMS,isomer #1	C[Si](C)(C)N(C1=NC=NC2=CC=CN=C12)C(C1=CC2=CC=CC(Cl)=C2N=C1C1=CC=C[N+]([O-])=C1)C(F)(F)F	3391.4	Standard non polar	33892256
Seletalisib,1TMS,isomer #1	C[Si](C)(C)N(C1=NC=NC2=CC=CN=C12)C(C1=CC2=CC=CC(Cl)=C2N=C1C1=CC=C[N+]([O-])=C1)C(F)(F)F	4729.3	Standard polar	33892256
Seletalisib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=CC=CN=C12)C(C1=CC2=CC=CC(Cl)=C2N=C1C1=CC=C[N+]([O-])=C1)C(F)(F)F	3847.9	Semi standard non polar	33892256
Seletalisib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=CC=CN=C12)C(C1=CC2=CC=CC(Cl)=C2N=C1C1=CC=C[N+]([O-])=C1)C(F)(F)F	3593.9	Standard non polar	33892256
Seletalisib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=CC=CN=C12)C(C1=CC2=CC=CC(Cl)=C2N=C1C1=CC=C[N+]([O-])=C1)C(F)(F)F	4701.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Seletalisib GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2305900000-478b75ced219b7413f95	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Seletalisib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64880333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76460864

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 Seletalisib (HMDB0258214)

MOL for HMDB0258214 (Seletalisib)

3D MOL for HMDB0258214 (Seletalisib)

3D SDF for HMDB0258214 (Seletalisib)

3D-SDF for HMDB0258214 (Seletalisib)

PDB for HMDB0258214 (Seletalisib)

3D PDB for HMDB0258214 (Seletalisib)

SMILES for HMDB0258214 (Seletalisib)

INCHI for HMDB0258214 (Seletalisib)

Structure for HMDB0258214 (Seletalisib)

3D Structure for HMDB0258214 (Seletalisib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra