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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:13:49 UTC

Update Date

2021-09-26 23:09:02 UTC

HMDB ID

HMDB0254782

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Adavosertib

Description

MK-1775 belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. MK-1775 is a very strong basic compound (based on its pKa). University of Michigan researchers are as of 2019 planning a phase 2 study. It is being investigated as a treatment for pancreatic cancer with phase 1 trial. Adavosertib (development codes AZD1775, MK-1775) is an experimental anti-cancer drug candidate. It is a small molecule inhibitor of the tyrosine kinase WEE1 with potential antineoplastic sensitizing activity. It is being developed by AstraZeneca. This compound has been identified in human blood as reported by (PMID: 31557052 ). Adavosertib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Adavosertib 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


  Mrv1652310201622432D          

 37 41  0  0  0  0            999 V2000
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M  END

HMDB0254782
     RDKit          3D
Adavosertib
 69 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652310201622432D          

 37 41  0  0  0  0            999 V2000
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254782

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=CC=C(NC2=NC=C3C(=O)N(CC=C)N(C3=N2)C2=NC(=CC=C2)C(C)(C)O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)

> <INCHI_KEY>
BKWJAKQVGHWELA-UHFFFAOYSA-N

> <FORMULA>
C27H32N8O2

> <MOLECULAR_WEIGHT>
500.607

> <EXACT_MASS>
500.264822302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.194465593001524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-3-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.1734

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.298549674638018

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.69319640908926

> <JCHEM_PKA_STRONGEST_BASIC>
7.958182599323903

> <JCHEM_POLAR_SURFACE_AREA>
100.96000000000001

> <JCHEM_REFRACTIVITY>
155.9475

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254782
     RDKit          3D
Adavosertib
 69 73  0  0  0  0  0  0  0  0999 V2000
   -5.6555   -3.5257    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346   -2.6043    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -1.4831    2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -1.5361    1.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -2.1478    2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -2.7949    3.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -1.9610    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.2855    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -1.8239    0.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -1.1100   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.4743   -1.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -0.5290   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    0.6098   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    0.6816   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818   -0.3189   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258   -0.1374   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986   -0.7596   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540   -0.4754   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8795    0.6348    0.8323 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7081    1.8599    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317    0.4746    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396    0.7357    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -1.4176   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809   -1.5252   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -0.7982   -0.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.2174    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -0.9886    0.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -0.2308   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.5076   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347    0.2488   -2.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997    1.3190   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865    1.5669   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4719    2.7070   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093    3.5039    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    2.1169    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384    3.4673   -1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743    0.8178   -0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2851   -4.3442    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481   -3.5129    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1708   -2.6895    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762   -0.5380    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -1.4222    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -2.8742    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    0.0207   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    1.4081   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    1.5550   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667   -0.4706   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3569   -1.8593   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5469   -0.2308   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707   -1.3559    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5557    1.9359   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.8410   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648    2.7511    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -0.5633    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296    1.1689    2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    0.4828    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4206    1.7936    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -2.2318    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -2.4299   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -1.3469   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267    0.0336   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617    1.9040   -2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394    3.6457    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    2.9591    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    4.4764    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0089    1.9172    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8634    1.1126    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3709    2.7804    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    3.9916   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 32 37  2  0
 27  4  1  0
 37 28  1  0
 26  7  1  0
 24 12  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 34 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  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       1.872  -8.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.841  -7.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.986  -6.736   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.189  -6.622   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.696  -6.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.726  -5.798   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.287  -5.158   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.198  -9.003   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.531  -9.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.531 -11.313   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.198 -12.083   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.864 -11.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.198 -13.623   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.744   1.408   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.303  -8.797   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   37                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   33                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31   12   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   10   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37    2                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0254782
HETATM    1  C1  UNL     1      -5.655  -3.526   0.821  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.135  -2.604   1.652  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.304  -1.483   2.118  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.960  -1.536   1.596  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.903  -2.148   2.210  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.957  -2.795   3.300  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.754  -1.961   1.474  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.412  -2.286   1.625  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.429  -1.824   0.661  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.073  -1.110  -0.386  1.00  0.00           C  
HETATM   11  N3  UNL     1       0.936  -0.474  -1.304  1.00  0.00           N  
HETATM   12  C8  UNL     1       2.348  -0.529  -1.040  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.090   0.610  -1.414  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.408   0.682  -1.105  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.082  -0.319  -0.432  1.00  0.00           C  
HETATM   16  N4  UNL     1       6.426  -0.137  -0.016  1.00  0.00           N  
HETATM   17  C12 UNL     1       7.499  -0.760  -0.685  1.00  0.00           C  
HETATM   18  C13 UNL     1       8.854  -0.475  -0.091  1.00  0.00           C  
HETATM   19  N5  UNL     1       8.879   0.635   0.832  1.00  0.00           N  
HETATM   20  C14 UNL     1       8.708   1.860   0.084  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.832   0.475   1.827  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.540   0.736   1.157  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.346  -1.418  -0.085  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.981  -1.525  -0.387  1.00  0.00           C  
HETATM   25  N6  UNL     1      -1.249  -0.798  -0.531  1.00  0.00           N  
HETATM   26  C19 UNL     1      -2.142  -1.217   0.387  1.00  0.00           C  
HETATM   27  N7  UNL     1      -3.462  -0.989   0.499  1.00  0.00           N  
HETATM   28  C20 UNL     1      -4.214  -0.231  -0.429  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.206  -0.508  -1.783  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.935   0.249  -2.680  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.700   1.319  -2.206  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.687   1.567  -0.856  1.00  0.00           C  
HETATM   33  C25 UNL     1      -6.472   2.707  -0.324  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.509   3.504   0.541  1.00  0.00           C  
HETATM   35  C27 UNL     1      -7.524   2.117   0.594  1.00  0.00           C  
HETATM   36  O2  UNL     1      -7.038   3.467  -1.327  1.00  0.00           O  
HETATM   37  N8  UNL     1      -4.974   0.818  -0.025  1.00  0.00           N  
HETATM   38  H1  UNL     1      -6.285  -4.344   0.489  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.648  -3.513   0.438  1.00  0.00           H  
HETATM   40  H3  UNL     1      -7.171  -2.690   1.987  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.776  -0.538   1.763  1.00  0.00           H  
HETATM   42  H5  UNL     1      -5.302  -1.422   3.242  1.00  0.00           H  
HETATM   43  H6  UNL     1      -0.110  -2.874   2.469  1.00  0.00           H  
HETATM   44  H7  UNL     1       0.590   0.021  -2.147  1.00  0.00           H  
HETATM   45  H8  UNL     1       2.558   1.408  -1.953  1.00  0.00           H  
HETATM   46  H9  UNL     1       4.986   1.555  -1.389  1.00  0.00           H  
HETATM   47  H10 UNL     1       7.467  -0.471  -1.781  1.00  0.00           H  
HETATM   48  H11 UNL     1       7.357  -1.859  -0.671  1.00  0.00           H  
HETATM   49  H12 UNL     1       9.547  -0.231  -0.920  1.00  0.00           H  
HETATM   50  H13 UNL     1       9.271  -1.356   0.443  1.00  0.00           H  
HETATM   51  H14 UNL     1       9.556   1.936  -0.627  1.00  0.00           H  
HETATM   52  H15 UNL     1       7.787   1.841  -0.546  1.00  0.00           H  
HETATM   53  H16 UNL     1       8.665   2.751   0.755  1.00  0.00           H  
HETATM   54  H17 UNL     1       7.834  -0.563   2.191  1.00  0.00           H  
HETATM   55  H18 UNL     1       8.030   1.169   2.681  1.00  0.00           H  
HETATM   56  H19 UNL     1       5.723   0.483   1.890  1.00  0.00           H  
HETATM   57  H20 UNL     1       6.421   1.794   0.924  1.00  0.00           H  
HETATM   58  H21 UNL     1       4.864  -2.232   0.444  1.00  0.00           H  
HETATM   59  H22 UNL     1       2.500  -2.430  -0.084  1.00  0.00           H  
HETATM   60  H23 UNL     1      -3.607  -1.347  -2.112  1.00  0.00           H  
HETATM   61  H24 UNL     1      -4.927   0.034  -3.755  1.00  0.00           H  
HETATM   62  H25 UNL     1      -6.262   1.904  -2.918  1.00  0.00           H  
HETATM   63  H26 UNL     1      -5.939   3.646   1.553  1.00  0.00           H  
HETATM   64  H27 UNL     1      -4.554   2.959   0.696  1.00  0.00           H  
HETATM   65  H28 UNL     1      -5.248   4.476   0.084  1.00  0.00           H  
HETATM   66  H29 UNL     1      -7.009   1.917   1.566  1.00  0.00           H  
HETATM   67  H30 UNL     1      -7.863   1.113   0.220  1.00  0.00           H  
HETATM   68  H31 UNL     1      -8.371   2.780   0.766  1.00  0.00           H  
HETATM   69  H32 UNL     1      -6.323   3.992  -1.757  1.00  0.00           H  
CONECT    1    2    2   38   39
CONECT    2    3   40
CONECT    3    4   41   42
CONECT    4    5   27
CONECT    5    6    6    7
CONECT    7    8    8   26
CONECT    8    9   43
CONECT    9   10   10
CONECT   10   11   25
CONECT   11   12   44
CONECT   12   13   13   24
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16   23
CONECT   16   17   22
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   21
CONECT   20   51   52   53
CONECT   21   22   54   55
CONECT   22   56   57
CONECT   23   24   24   58
CONECT   24   59
CONECT   25   26   26
CONECT   26   27
CONECT   27   28
CONECT   28   29   29   37
CONECT   29   30   60
CONECT   30   31   31   61
CONECT   31   32   62
CONECT   32   33   37   37
CONECT   33   34   35   36
CONECT   34   63   64   65
CONECT   35   66   67   68
CONECT   36   69
END

HMDB0254782
     RDKit          3D
Adavosertib
 69 73  0  0  0  0  0  0  0  0999 V2000
   -5.6555   -3.5257    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346   -2.6043    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -1.4831    2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -1.5361    1.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -2.1478    2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -2.7949    3.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -1.9610    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.2855    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -1.8239    0.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -1.1100   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.4743   -1.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -0.5290   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    0.6098   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    0.6816   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818   -0.3189   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258   -0.1374   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986   -0.7596   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540   -0.4754   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8795    0.6348    0.8323 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7081    1.8599    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317    0.4746    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396    0.7357    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -1.4176   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809   -1.5252   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -0.7982   -0.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.2174    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -0.9886    0.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -0.2308   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.5076   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347    0.2488   -2.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997    1.3190   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865    1.5669   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4719    2.7070   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093    3.5039    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    2.1169    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384    3.4673   -1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743    0.8178   -0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2851   -4.3442    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481   -3.5129    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1708   -2.6895    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762   -0.5380    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -1.4222    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -2.8742    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    0.0207   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    1.4081   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    1.5550   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667   -0.4706   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3569   -1.8593   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5469   -0.2308   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707   -1.3559    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5557    1.9359   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.8410   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648    2.7511    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -0.5633    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296    1.1689    2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    0.4828    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4206    1.7936    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -2.2318    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -2.4299   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -1.3469   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267    0.0336   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617    1.9040   -2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394    3.6457    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    2.9591    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    4.4764    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0089    1.9172    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8634    1.1126    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3709    2.7804    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    3.9916   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 32 37  2  0
 27  4  1  0
 37 28  1  0
 26  7  1  0
 24 12  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 34 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Allyl-1-(6-(2-hydroxy-2-propanyl)-2-pyridinyl)-6-((4-(4-methyl-1-piperazinyl)phenyl)amino)-1,2-dihydro-3H-pyrazolo(3,4-D)pyrimidin-3-one	MeSH

Chemical Formula

C₂₇H₃₂N₈O₂

Average Molecular Weight

500.607

Monoisotopic Molecular Weight

500.264822302

IUPAC Name

1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-3-one

Traditional Name

1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-one

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=CC=C(NC2=NC=C3C(=O)N(CC=C)N(C3=N2)C2=NC(=CC=C2)C(C)(C)O)C=C1

InChI Identifier

InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)

InChI Key

BKWJAKQVGHWELA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
2-pyrazolylpyridine
Pyrazolopyrimidine
Pyrazolo[3,4-d]pyrimidine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Aminopyrimidine
N-alkylpiperazine
N-methylpiperazine
Benzenoid
Pyrazolinone
Pyridine
Monocyclic benzene moiety
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Azole
Pyrazole
Tertiary alcohol
Tertiary aliphatic amine
Lactam
Tertiary amine
Azacycle
Secondary amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Aromatic alcohol
Organic oxide
Amine
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	3.3	ALOGPS
logP	3.17	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.96 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	155.95 m³·mol⁻¹	ChemAxon
Polarizability	54.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	215.685	30932474
DeepCCS	[M-H]-	213.29	30932474
DeepCCS	[M-2H]-	246.174	30932474
DeepCCS	[M+Na]+	221.598	30932474
AllCCS	[M+H]+	221.7	32859911
AllCCS	[M+H-H2O]+	219.8	32859911
AllCCS	[M+NH4]+	223.3	32859911
AllCCS	[M+Na]+	223.8	32859911
AllCCS	[M-H]-	216.6	32859911
AllCCS	[M+Na-2H]-	217.5	32859911
AllCCS	[M+HCOO]-	218.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adavosertib	CN1CCN(CC1)C1=CC=C(NC2=NC=C3C(=O)N(CC=C)N(C3=N2)C2=NC(=CC=C2)C(C)(C)O)C=C1	4626.7	Standard polar	33892256
Adavosertib	CN1CCN(CC1)C1=CC=C(NC2=NC=C3C(=O)N(CC=C)N(C3=N2)C2=NC(=CC=C2)C(C)(C)O)C=C1	4024.8	Standard non polar	33892256
Adavosertib	CN1CCN(CC1)C1=CC=C(NC2=NC=C3C(=O)N(CC=C)N(C3=N2)C2=NC(=CC=C2)C(C)(C)O)C=C1	4518.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adavosertib,2TMS,isomer #1	C=CCN1C(=O)C2=CN=C(N(C3=CC=C(N4CCN(C)CC4)C=C3)[Si](C)(C)C)N=C2N1C1=CC=CC(C(C)(C)O[Si](C)(C)C)=N1	4320.3	Semi standard non polar	33892256
Adavosertib,2TMS,isomer #1	C=CCN1C(=O)C2=CN=C(N(C3=CC=C(N4CCN(C)CC4)C=C3)[Si](C)(C)C)N=C2N1C1=CC=CC(C(C)(C)O[Si](C)(C)C)=N1	3841.5	Standard non polar	33892256
Adavosertib,2TMS,isomer #1	C=CCN1C(=O)C2=CN=C(N(C3=CC=C(N4CCN(C)CC4)C=C3)[Si](C)(C)C)N=C2N1C1=CC=CC(C(C)(C)O[Si](C)(C)C)=N1	5333.7	Standard polar	33892256
Adavosertib,2TBDMS,isomer #1	C=CCN1C(=O)C2=CN=C(N(C3=CC=C(N4CCN(C)CC4)C=C3)[Si](C)(C)C(C)(C)C)N=C2N1C1=CC=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)=N1	4668.3	Semi standard non polar	33892256
Adavosertib,2TBDMS,isomer #1	C=CCN1C(=O)C2=CN=C(N(C3=CC=C(N4CCN(C)CC4)C=C3)[Si](C)(C)C(C)(C)C)N=C2N1C1=CC=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)=N1	4187.1	Standard non polar	33892256
Adavosertib,2TBDMS,isomer #1	C=CCN1C(=O)C2=CN=C(N(C3=CC=C(N4CCN(C)CC4)C=C3)[Si](C)(C)C(C)(C)C)N=C2N1C1=CC=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)=N1	5327.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adavosertib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adavosertib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adavosertib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adavosertib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adavosertib 10V, Positive-QTOF	splash10-0ue9-0001940000-5b83b5864f697d750529	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adavosertib 20V, Positive-QTOF	splash10-0006-8102910000-39a8bbc2d913e0e4d173	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adavosertib 40V, Positive-QTOF	splash10-0006-8425900000-eae66f73c2cdd34b9e78	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adavosertib 10V, Negative-QTOF	splash10-0002-0000900000-2f1d9d66387e2fc60ab4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adavosertib 20V, Negative-QTOF	splash10-0aos-0021900000-9aa18f6037de276afc64	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adavosertib 40V, Negative-QTOF	splash10-0296-7674900000-5e7e793c9f9eb5c15f13	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adavosertib 10V, Negative-QTOF	splash10-0005-0000900000-f153b55df66bfd40cbdc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adavosertib 20V, Negative-QTOF	splash10-0a4i-0000900000-615648cb2d70b0db1813	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adavosertib 40V, Negative-QTOF	splash10-0159-0331900000-7e18c43e0aa7d96a2050	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adavosertib 10V, Positive-QTOF	splash10-0f89-0000980000-87ddff9e3dbe8821a753	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adavosertib 20V, Positive-QTOF	splash10-0k96-0000930000-d9bd413acb9b9b4a4d20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adavosertib 40V, Positive-QTOF	splash10-03dl-0000900000-a0500025763cdd5d7ba0	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

DB11740

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adavosertib

METLIN ID

Not Available

PubChem Compound

24856436

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 Adavosertib (HMDB0254782)

MOL for HMDB0254782 (Adavosertib)

3D MOL for HMDB0254782 (Adavosertib)

3D SDF for HMDB0254782 (Adavosertib)

3D-SDF for HMDB0254782 (Adavosertib)

PDB for HMDB0254782 (Adavosertib)

3D PDB for HMDB0254782 (Adavosertib)

SMILES for HMDB0254782 (Adavosertib)

INCHI for HMDB0254782 (Adavosertib)

Structure for HMDB0254782 (Adavosertib)

3D Structure for HMDB0254782 (Adavosertib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra