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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:36:40 UTC

Update Date

2021-09-26 22:59:23 UTC

HMDB ID

HMDB0248867

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Barasertib

Description

Barasertib, also known as AZD2811 or INH-34, belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review a significant number of articles have been published on Barasertib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Barasertib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Barasertib 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

  Mrv1652310201622442D          

 41 44  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   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
    0.0000   -0.8250    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
   -1.4289   -0.8250    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
   -2.8579   -0.8250    0.0000 O   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
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2309   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3735   -4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4454   -0.1105    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  8 13  1  0  0  0  0
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  3 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END

HMDB0248867
     RDKit          3D
Barasertib
 72 75  0  0  0  0  0  0  0  0999 V2000
   -4.5115   -1.9310   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -0.6482   -2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6706    0.1723   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -0.9101    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -0.1888    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278    0.8365    1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.8503    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.2449    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.1335    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    1.0850    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    1.1597    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    0.0443   -0.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    0.1989   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -0.8448   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9689    0.1577    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106   -0.6896    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1945   -0.4092    2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4433    2.7478    0.8615 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319    1.3301    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    1.0026   -1.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    1.3191   -0.9945 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1915    3.5134    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    3.4379    0.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3600    0.1313   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683    0.5514   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6080   -0.5149    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6491   -1.6118    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3935   -1.0695    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5542    2.0217   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    2.3013   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    4.4970   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7933   -0.7251   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5947   -0.3300    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 33 11  1  0
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 27 21  1  0
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  2 45  1  0
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 34 66  1  0
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 36 69  1  0
 36 70  1  0
 40 71  1  0
 41 72  1  0
M  END

  Mrv1652310201622442D          

 41 44  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   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
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    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 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
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248867

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3)=NC=NC2=C1)CCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)

> <INCHI_KEY>
GBJVVSCPOBPEIT-UHFFFAOYSA-N

> <FORMULA>
C26H31FN7O6P

> <MOLECULAR_WEIGHT>
587.549

> <EXACT_MASS>
587.205746907

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.53783821230858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{ethyl[3-({4-[(3-{[(3-fluorophenyl)carbamoyl]methyl}-1H-pyrazol-5-yl)amino]quinazolin-7-yl}oxy)propyl]amino}ethoxy)phosphonic acid

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
1.3560773559227766

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.540481659520195

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4985524378151234

> <JCHEM_PKA_STRONGEST_BASIC>
9.497122830781732

> <JCHEM_POLAR_SURFACE_AREA>
174.82

> <JCHEM_REFRACTIVITY>
151.23170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{ethyl[3-({4-[(5-{[(3-fluorophenyl)carbamoyl]methyl}-2H-pyrazol-3-yl)amino]quinazolin-7-yl}oxy)propyl]amino}ethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248867
     RDKit          3D
Barasertib
 72 75  0  0  0  0  0  0  0  0999 V2000
   -4.5115   -1.9310   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -0.6482   -2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967   -0.2636   -1.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706    0.1723   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -0.9101    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -0.1888    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278    0.8365    1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.8503    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.2449    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.1335    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    1.0850    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    1.1597    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    0.0443   -0.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    0.1989   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -0.8448   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371   -0.3263   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -0.9876   -1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8829   -0.8865   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319   -1.5769    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9907   -0.0279   -0.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9689    0.1577    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106   -0.6896    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1945   -0.4092    2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9338    0.7433    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6939    1.5984    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4433    2.7478    0.8615 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319    1.3301    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    1.0026   -1.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    1.3191   -0.9945 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    2.4286   -0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    3.5134    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    3.4379    0.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    2.2153    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    2.0929    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600    0.1313   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683    0.5514   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6080   -0.5149    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7149   -0.1527    1.3007 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.0499   -1.4499    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0792    0.9230    2.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1127    0.4588    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -2.5988   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -2.5055   -2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -1.7824   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    0.1518   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260   -0.8339   -3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    0.4920    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396    1.0364   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587   -1.6231    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -1.3634    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    0.1282    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606   -0.9637    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -1.2316    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -1.0472    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282   -0.9299   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -1.8919   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896   -2.0914   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035   -0.5797   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629    0.4993   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491   -1.6118    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3935   -1.0695    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068    0.9808    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    2.0217   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    2.3013   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    4.4970   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.9752    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2071    0.9445   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7933   -0.7251   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1667    1.4873   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3444    0.6787   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8505    1.7913    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5947   -0.3300    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 16 28  2  0
 28 29  1  0
 12 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 34  8  1  0
 33 11  1  0
 29 14  1  0
 27 21  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  9 53  1  0
 10 54  1  0
 13 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 20 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 27 63  1  0
 29 64  1  0
 31 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 40 71  1  0
 41 72  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       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -8.002  -6.160   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0     -10.669  -6.160   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0     -12.003  -3.850   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.498  -6.152   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.004  -6.472   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -15.774  -5.138   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0     -14.744  -3.994   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0     -15.630  -7.879   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.162  -8.040   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -18.067  -6.794   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0     -17.788  -9.446   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0     -19.320  -9.607   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -19.946 -11.014   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -21.478 -11.175   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -22.383  -9.929   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -21.757  -8.523   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.225  -8.362   0.000  0.00  0.00           C+0
HETATM   34  F   UNK     0     -22.662  -7.277   0.000  0.00  0.00           F+0
HETATM   35  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0       5.335  -1.540   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.105  -2.874   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.565  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
CONECT   35    3   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0248867
HETATM    1  C1  UNL     1      -4.512  -1.931  -2.014  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.216  -0.648  -2.329  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.097  -0.264  -1.305  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.671   0.172  -0.065  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.045  -0.910   0.794  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.689  -0.189   2.110  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.828   0.836   1.879  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.545   0.850   1.449  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.765  -0.245   1.182  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.445  -0.134   0.730  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.140   1.085   0.531  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.438   1.160   0.075  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.240   0.044  -0.176  1.00  0.00           N  
HETATM   14  C11 UNL     1       3.580   0.199  -0.679  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.478  -0.845  -0.966  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.637  -0.326  -1.439  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.883  -0.988  -1.863  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.883  -0.886  -0.713  1.00  0.00           C  
HETATM   19  O2  UNL     1       7.632  -1.577   0.276  1.00  0.00           O  
HETATM   20  N3  UNL     1       8.991  -0.028  -0.865  1.00  0.00           N  
HETATM   21  C16 UNL     1       9.969   0.158   0.104  1.00  0.00           C  
HETATM   22  C17 UNL     1      10.211  -0.690   1.149  1.00  0.00           C  
HETATM   23  C18 UNL     1      11.195  -0.409   2.107  1.00  0.00           C  
HETATM   24  C19 UNL     1      11.934   0.743   1.996  1.00  0.00           C  
HETATM   25  C20 UNL     1      11.694   1.598   0.947  1.00  0.00           C  
HETATM   26  F1  UNL     1      12.443   2.748   0.862  1.00  0.00           F  
HETATM   27  C21 UNL     1      10.732   1.330   0.005  1.00  0.00           C  
HETATM   28  N4  UNL     1       5.468   1.003  -1.447  1.00  0.00           N  
HETATM   29  N5  UNL     1       4.242   1.319  -0.994  1.00  0.00           N  
HETATM   30  N6  UNL     1       1.904   2.429  -0.095  1.00  0.00           N  
HETATM   31  C22 UNL     1       1.192   3.513   0.150  1.00  0.00           C  
HETATM   32  N7  UNL     1      -0.069   3.438   0.593  1.00  0.00           N  
HETATM   33  C23 UNL     1      -0.623   2.215   0.793  1.00  0.00           C  
HETATM   34  C24 UNL     1      -1.910   2.093   1.234  1.00  0.00           C  
HETATM   35  C25 UNL     1      -7.360   0.131  -1.796  1.00  0.00           C  
HETATM   36  C26 UNL     1      -8.368   0.551  -0.771  1.00  0.00           C  
HETATM   37  O3  UNL     1      -8.608  -0.515   0.105  1.00  0.00           O  
HETATM   38  P1  UNL     1      -9.715  -0.153   1.301  1.00  0.00           P  
HETATM   39  O4  UNL     1     -10.050  -1.450   2.021  1.00  0.00           O  
HETATM   40  O5  UNL     1      -9.079   0.923   2.444  1.00  0.00           O  
HETATM   41  O6  UNL     1     -11.113   0.459   0.585  1.00  0.00           O  
HETATM   42  H1  UNL     1      -5.063  -2.599  -1.360  1.00  0.00           H  
HETATM   43  H2  UNL     1      -4.427  -2.505  -2.995  1.00  0.00           H  
HETATM   44  H3  UNL     1      -3.428  -1.782  -1.745  1.00  0.00           H  
HETATM   45  H4  UNL     1      -4.511   0.152  -2.663  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.826  -0.834  -3.272  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.576   0.492   0.536  1.00  0.00           H  
HETATM   48  H7  UNL     1      -4.940   1.036  -0.093  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.859  -1.623   1.069  1.00  0.00           H  
HETATM   50  H9  UNL     1      -4.157  -1.363   0.418  1.00  0.00           H  
HETATM   51  H10 UNL     1      -5.674   0.128   2.517  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.261  -0.964   2.811  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.154  -1.232   1.342  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.084  -1.047   0.545  1.00  0.00           H  
HETATM   55  H14 UNL     1       1.928  -0.930  -0.015  1.00  0.00           H  
HETATM   56  H15 UNL     1       4.240  -1.892  -0.816  1.00  0.00           H  
HETATM   57  H16 UNL     1       6.690  -2.091  -1.963  1.00  0.00           H  
HETATM   58  H17 UNL     1       7.303  -0.580  -2.780  1.00  0.00           H  
HETATM   59  H18 UNL     1       9.063   0.499  -1.785  1.00  0.00           H  
HETATM   60  H19 UNL     1       9.649  -1.612   1.256  1.00  0.00           H  
HETATM   61  H20 UNL     1      11.393  -1.070   2.936  1.00  0.00           H  
HETATM   62  H21 UNL     1      12.707   0.981   2.737  1.00  0.00           H  
HETATM   63  H22 UNL     1      10.554   2.022  -0.819  1.00  0.00           H  
HETATM   64  H23 UNL     1       3.909   2.301  -0.921  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.635   4.497  -0.012  1.00  0.00           H  
HETATM   66  H25 UNL     1      -2.502   2.975   1.441  1.00  0.00           H  
HETATM   67  H26 UNL     1      -7.207   0.944  -2.548  1.00  0.00           H  
HETATM   68  H27 UNL     1      -7.793  -0.725  -2.377  1.00  0.00           H  
HETATM   69  H28 UNL     1      -8.167   1.487  -0.260  1.00  0.00           H  
HETATM   70  H29 UNL     1      -9.344   0.679  -1.315  1.00  0.00           H  
HETATM   71  H30 UNL     1      -8.850   1.791   2.050  1.00  0.00           H  
HETATM   72  H31 UNL     1     -11.595  -0.330   0.176  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   35
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8
CONECT    8    9    9   34
CONECT    9   10   53
CONECT   10   11   11   54
CONECT   11   12   33
CONECT   12   13   30   30
CONECT   13   14   55
CONECT   14   15   15   29
CONECT   15   16   56
CONECT   16   17   28   28
CONECT   17   18   57   58
CONECT   18   19   19   20
CONECT   20   21   59
CONECT   21   22   22   27
CONECT   22   23   60
CONECT   23   24   24   61
CONECT   24   25   62
CONECT   25   26   27   27
CONECT   27   63
CONECT   28   29
CONECT   29   64
CONECT   30   31
CONECT   31   32   32   65
CONECT   32   33
CONECT   33   34   34
CONECT   34   66
CONECT   35   36   67   68
CONECT   36   37   69   70
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40   71
CONECT   41   72
END

HMDB0248867
     RDKit          3D
Barasertib
 72 75  0  0  0  0  0  0  0  0999 V2000
   -4.5115   -1.9310   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -0.6482   -2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967   -0.2636   -1.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706    0.1723   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -0.9101    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -0.1888    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278    0.8365    1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.8503    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.2449    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.1335    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    1.0850    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    1.1597    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    0.0443   -0.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    0.1989   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -0.8448   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371   -0.3263   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -0.9876   -1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8829   -0.8865   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319   -1.5769    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9907   -0.0279   -0.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9689    0.1577    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106   -0.6896    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1945   -0.4092    2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9338    0.7433    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6939    1.5984    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4433    2.7478    0.8615 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319    1.3301    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    1.0026   -1.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    1.3191   -0.9945 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    2.4286   -0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    3.5134    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    3.4379    0.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    2.2153    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    2.0929    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600    0.1313   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683    0.5514   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6080   -0.5149    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7149   -0.1527    1.3007 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.0499   -1.4499    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0792    0.9230    2.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1127    0.4588    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -2.5988   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -2.5055   -2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -1.7824   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    0.1518   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260   -0.8339   -3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    0.4920    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396    1.0364   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587   -1.6231    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -1.3634    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    0.1282    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606   -0.9637    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -1.2316    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -1.0472    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282   -0.9299   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -1.8919   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896   -2.0914   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035   -0.5797   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629    0.4993   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491   -1.6118    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3935   -1.0695    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068    0.9808    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    2.0217   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    2.3013   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    4.4970   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.9752    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2071    0.9445   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7933   -0.7251   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1667    1.4873   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3444    0.6787   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8505    1.7913    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5947   -0.3300    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 16 28  2  0
 28 29  1  0
 12 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 34  8  1  0
 33 11  1  0
 29 14  1  0
 27 21  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  9 53  1  0
 10 54  1  0
 13 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 20 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 27 63  1  0
 29 64  1  0
 31 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 40 71  1  0
 41 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AZD1152-hqpa dihydrogen phosphate	ChEBI
AZD2811	ChEBI
Barasertibum	ChEBI
INH-34	ChEBI
AZD1152-hqpa dihydrogen phosphoric acid	Generator
AZD-1152barasertib	HMDB
2-((3-((4-((5-(2-((3-Fluorophenyl)amino)-2-oxoethyl)-1H-pyrazol-3-yl)amino)quinazolin-7-yl)oxy)propyl)(ethyl)amino)ethyl dihydrogen phosphate	HMDB

Chemical Formula

C₂₆H₃₁FN₇O₆P

Average Molecular Weight

587.549

Monoisotopic Molecular Weight

587.205746907

IUPAC Name

(2-{ethyl[3-({4-[(3-{[(3-fluorophenyl)carbamoyl]methyl}-1H-pyrazol-5-yl)amino]quinazolin-7-yl}oxy)propyl]amino}ethoxy)phosphonic acid

Traditional Name

2-{ethyl[3-({4-[(5-{[(3-fluorophenyl)carbamoyl]methyl}-2H-pyrazol-3-yl)amino]quinazolin-7-yl}oxy)propyl]amino}ethoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3)=NC=NC2=C1)CCOP(O)(O)=O

InChI Identifier

InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)

InChI Key

GBJVVSCPOBPEIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Anilide
Phenol ether
Phosphoethanolamine
N-arylamide
Alkyl aryl ether
Aminopyrimidine
Fluorobenzene
Halobenzene
Monoalkyl phosphate
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Imidolactam
Benzenoid
Alkyl phosphate
Heteroaromatic compound
Azole
Pyrazole
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organohalogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Organofluoride
Organonitrogen 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: HMDB0248867)

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	2.97	ALOGPS
logP	1.36	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.5	ChemAxon
pKa (Strongest Basic)	9.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	174.82 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	151.23 m³·mol⁻¹	ChemAxon
Polarizability	58.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	218.679	30932474
DeepCCS	[M-H]-	216.284	30932474
DeepCCS	[M-2H]-	249.167	30932474
DeepCCS	[M+Na]+	224.834	30932474
AllCCS	[M+H]+	230.2	32859911
AllCCS	[M+H-H2O]+	229.2	32859911
AllCCS	[M+NH4]+	231.2	32859911
AllCCS	[M+Na]+	231.4	32859911
AllCCS	[M-H]-	217.5	32859911
AllCCS	[M+Na-2H]-	219.3	32859911
AllCCS	[M+HCOO]-	221.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Barasertib	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3)=NC=NC2=C1)CCOP(O)(O)=O	6041.1	Standard polar	33892256
Barasertib	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3)=NC=NC2=C1)CCOP(O)(O)=O	4354.6	Standard non polar	33892256
Barasertib	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3)=NC=NC2=C1)CCOP(O)(O)=O	5482.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Barasertib,1TMS,isomer #1	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	5222.3	Semi standard non polar	33892256
Barasertib,1TMS,isomer #1	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	4454.7	Standard non polar	33892256
Barasertib,1TMS,isomer #1	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	7444.4	Standard polar	33892256
Barasertib,1TMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	5028.6	Semi standard non polar	33892256
Barasertib,1TMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4440.5	Standard non polar	33892256
Barasertib,1TMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	7552.1	Standard polar	33892256
Barasertib,1TMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O	4990.1	Semi standard non polar	33892256
Barasertib,1TMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O	4204.1	Standard non polar	33892256
Barasertib,1TMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O	7901.6	Standard polar	33892256
Barasertib,1TMS,isomer #4	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	5324.9	Semi standard non polar	33892256
Barasertib,1TMS,isomer #4	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4358.4	Standard non polar	33892256
Barasertib,1TMS,isomer #4	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	7900.9	Standard polar	33892256
Barasertib,2TMS,isomer #1	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5156.0	Semi standard non polar	33892256
Barasertib,2TMS,isomer #1	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4326.3	Standard non polar	33892256
Barasertib,2TMS,isomer #1	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	6807.2	Standard polar	33892256
Barasertib,2TMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	4910.5	Semi standard non polar	33892256
Barasertib,2TMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	4292.1	Standard non polar	33892256
Barasertib,2TMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	6608.3	Standard polar	33892256
Barasertib,2TMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	4883.0	Semi standard non polar	33892256
Barasertib,2TMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	4058.9	Standard non polar	33892256
Barasertib,2TMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	7008.2	Standard polar	33892256
Barasertib,2TMS,isomer #4	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	5221.2	Semi standard non polar	33892256
Barasertib,2TMS,isomer #4	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	4260.5	Standard non polar	33892256
Barasertib,2TMS,isomer #4	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	6954.2	Standard polar	33892256
Barasertib,2TMS,isomer #5	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4650.8	Semi standard non polar	33892256
Barasertib,2TMS,isomer #5	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4016.9	Standard non polar	33892256
Barasertib,2TMS,isomer #5	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	6918.6	Standard polar	33892256
Barasertib,2TMS,isomer #6	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	5067.1	Semi standard non polar	33892256
Barasertib,2TMS,isomer #6	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4269.8	Standard non polar	33892256
Barasertib,2TMS,isomer #6	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	7089.7	Standard polar	33892256
Barasertib,2TMS,isomer #7	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4929.2	Semi standard non polar	33892256
Barasertib,2TMS,isomer #7	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4005.4	Standard non polar	33892256
Barasertib,2TMS,isomer #7	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	7300.4	Standard polar	33892256
Barasertib,3TMS,isomer #1	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4857.8	Semi standard non polar	33892256
Barasertib,3TMS,isomer #1	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4132.3	Standard non polar	33892256
Barasertib,3TMS,isomer #1	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5956.1	Standard polar	33892256
Barasertib,3TMS,isomer #2	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4822.1	Semi standard non polar	33892256
Barasertib,3TMS,isomer #2	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3903.3	Standard non polar	33892256
Barasertib,3TMS,isomer #2	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	6420.4	Standard polar	33892256
Barasertib,3TMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5155.8	Semi standard non polar	33892256
Barasertib,3TMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4135.0	Standard non polar	33892256
Barasertib,3TMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	6331.9	Standard polar	33892256
Barasertib,3TMS,isomer #4	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	4587.4	Semi standard non polar	33892256
Barasertib,3TMS,isomer #4	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	3837.0	Standard non polar	33892256
Barasertib,3TMS,isomer #4	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	6138.9	Standard polar	33892256
Barasertib,3TMS,isomer #5	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	4981.8	Semi standard non polar	33892256
Barasertib,3TMS,isomer #5	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	4131.8	Standard non polar	33892256
Barasertib,3TMS,isomer #5	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	6286.4	Standard polar	33892256
Barasertib,3TMS,isomer #6	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	4840.2	Semi standard non polar	33892256
Barasertib,3TMS,isomer #6	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	3855.6	Standard non polar	33892256
Barasertib,3TMS,isomer #6	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	6524.3	Standard polar	33892256
Barasertib,3TMS,isomer #7	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4707.6	Semi standard non polar	33892256
Barasertib,3TMS,isomer #7	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	3876.8	Standard non polar	33892256
Barasertib,3TMS,isomer #7	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	6535.0	Standard polar	33892256
Barasertib,4TMS,isomer #1	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4583.2	Semi standard non polar	33892256
Barasertib,4TMS,isomer #1	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3710.7	Standard non polar	33892256
Barasertib,4TMS,isomer #1	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=N[NH]3)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5536.9	Standard polar	33892256
Barasertib,4TMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4924.2	Semi standard non polar	33892256
Barasertib,4TMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4003.6	Standard non polar	33892256
Barasertib,4TMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5704.3	Standard polar	33892256
Barasertib,4TMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4794.8	Semi standard non polar	33892256
Barasertib,4TMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3743.4	Standard non polar	33892256
Barasertib,4TMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5958.7	Standard polar	33892256
Barasertib,4TMS,isomer #4	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	4653.7	Semi standard non polar	33892256
Barasertib,4TMS,isomer #4	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	3729.7	Standard non polar	33892256
Barasertib,4TMS,isomer #4	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C)=NN3[Si](C)(C)C)[Si](C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C	5860.7	Standard polar	33892256
Barasertib,1TBDMS,isomer #1	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	5451.3	Semi standard non polar	33892256
Barasertib,1TBDMS,isomer #1	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	4584.6	Standard non polar	33892256
Barasertib,1TBDMS,isomer #1	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	7499.5	Standard polar	33892256
Barasertib,1TBDMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	5234.7	Semi standard non polar	33892256
Barasertib,1TBDMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4523.1	Standard non polar	33892256
Barasertib,1TBDMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	7383.5	Standard polar	33892256
Barasertib,1TBDMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O	5229.5	Semi standard non polar	33892256
Barasertib,1TBDMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O	4348.0	Standard non polar	33892256
Barasertib,1TBDMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O	7759.6	Standard polar	33892256
Barasertib,1TBDMS,isomer #4	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	5431.2	Semi standard non polar	33892256
Barasertib,1TBDMS,isomer #4	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4505.5	Standard non polar	33892256
Barasertib,1TBDMS,isomer #4	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	7671.4	Standard polar	33892256
Barasertib,2TBDMS,isomer #1	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5541.3	Semi standard non polar	33892256
Barasertib,2TBDMS,isomer #1	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4557.4	Standard non polar	33892256
Barasertib,2TBDMS,isomer #1	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	6940.5	Standard polar	33892256
Barasertib,2TBDMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	5281.8	Semi standard non polar	33892256
Barasertib,2TBDMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	4470.9	Standard non polar	33892256
Barasertib,2TBDMS,isomer #2	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=N[NH]3)[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	6548.7	Standard polar	33892256
Barasertib,2TBDMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	5273.3	Semi standard non polar	33892256
Barasertib,2TBDMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	4335.5	Standard non polar	33892256
Barasertib,2TBDMS,isomer #3	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)=N[NH]3)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	7011.5	Standard polar	33892256
Barasertib,2TBDMS,isomer #4	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	5516.4	Semi standard non polar	33892256
Barasertib,2TBDMS,isomer #4	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	4531.0	Standard non polar	33892256
Barasertib,2TBDMS,isomer #4	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	6860.0	Standard polar	33892256
Barasertib,2TBDMS,isomer #5	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)=N[NH]3)[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	5060.3	Semi standard non polar	33892256
Barasertib,2TBDMS,isomer #5	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)=N[NH]3)[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4251.8	Standard non polar	33892256
Barasertib,2TBDMS,isomer #5	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)=N[NH]3)[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	6726.7	Standard polar	33892256
Barasertib,2TBDMS,isomer #6	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	5396.2	Semi standard non polar	33892256
Barasertib,2TBDMS,isomer #6	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4499.1	Standard non polar	33892256
Barasertib,2TBDMS,isomer #6	CCN(CCCOC1=CC=C2C(N(C3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	6839.4	Standard polar	33892256
Barasertib,2TBDMS,isomer #7	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)=NN3[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	5259.9	Semi standard non polar	33892256
Barasertib,2TBDMS,isomer #7	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)=NN3[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	4305.4	Standard non polar	33892256
Barasertib,2TBDMS,isomer #7	CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)=NN3[Si](C)(C)C(C)(C)C)=NC=NC2=C1)CCOP(=O)(O)O	7055.8	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 - Barasertib 10V, Positive-QTOF	splash10-000f-0211950000-d2f82d0bb7fb6b50fdac	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barasertib 20V, Positive-QTOF	splash10-029f-7763910000-d661b3ad98679bd49f4d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barasertib 40V, Positive-QTOF	splash10-03dr-6896300000-53e0ba4e0d7aa94adadb	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barasertib 10V, Negative-QTOF	splash10-004r-9216180000-ca14893752cf203b5d6a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barasertib 20V, Negative-QTOF	splash10-004i-9102000000-9773e310f5d7b4367c60	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barasertib 40V, Negative-QTOF	splash10-004i-9100000000-48f558b6afaa6a0f1b69	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barasertib 10V, Positive-QTOF	splash10-000i-0000390000-473ef5ffc3a3ee96efd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barasertib 20V, Positive-QTOF	splash10-000f-0000960000-ae6cf13fc26e6f755324	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barasertib 40V, Positive-QTOF	splash10-06vj-1229200000-bcbe966d521059f8d0df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barasertib 10V, Negative-QTOF	splash10-002r-5000090000-5aa2eb949c6b608cecd1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barasertib 20V, Negative-QTOF	splash10-004i-9000000000-c476ba716245d8b4cfe3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barasertib 40V, Negative-QTOF	splash10-004i-9000000000-98521d0206376a08d230	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

DB11747

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9672789

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11497983

PDB ID

Not Available

ChEBI ID

167636

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 Barasertib (HMDB0248867)

MOL for HMDB0248867 (Barasertib)

3D MOL for HMDB0248867 (Barasertib)

3D SDF for HMDB0248867 (Barasertib)

3D-SDF for HMDB0248867 (Barasertib)

PDB for HMDB0248867 (Barasertib)

3D PDB for HMDB0248867 (Barasertib)

SMILES for HMDB0248867 (Barasertib)

INCHI for HMDB0248867 (Barasertib)

Structure for HMDB0248867 (Barasertib)

3D Structure for HMDB0248867 (Barasertib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra