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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:47:32 UTC

Update Date

2021-09-26 23:06:32 UTC

HMDB ID

HMDB0253374

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Idasanutlin

Description

Idasanutlin belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on Idasanutlin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Idasanutlin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Idasanutlin 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


  Mrv1652309112113472D          

 42 45  0  0  0  0            999 V2000
    3.0482   -2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8220   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0425   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -2.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479   -2.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 36 42  1  0  0  0  0
M  END

HMDB0253374
     RDKit          3D
Idasanutlin
 71 74  0  0  0  0  0  0  0  0999 V2000
    4.5306    2.5040   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    1.4596   -1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 71  1  0
M  END


  Mrv1652309112113472D          

 42 45  0  0  0  0            999 V2000
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   -0.0350   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    1.7279    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -0.2398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 26 32  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  3  0  0  0  0
  7 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253374

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(NC(=O)C2NC(CC(C)(C)C)C(C#N)(C2C2=C(F)C(Cl)=CC=C2)C2=C(F)C=C(Cl)C=C2)C=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)

> <INCHI_KEY>
TVTXCJFHQKSQQM-UHFFFAOYSA-N

> <FORMULA>
C31H29Cl2F2N3O4

> <MOLECULAR_WEIGHT>
616.49

> <EXACT_MASS>
615.1503182

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.72420649282427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-amido]-3-methoxybenzoic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
4.50315408489635

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.069250405637629

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9136611458463086

> <JCHEM_PKA_STRONGEST_BASIC>
7.101679300715532

> <JCHEM_POLAR_SURFACE_AREA>
111.45000000000002

> <JCHEM_REFRACTIVITY>
156.89869999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-amido]-3-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253374
     RDKit          3D
Idasanutlin
 71 74  0  0  0  0  0  0  0  0999 V2000
    4.5306    2.5040   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    1.4596   -1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635    0.3706   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    0.3278   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -0.7374   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -0.7273   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4801   -1.6784    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5615    0.3048   -0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -1.7518    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -1.7281    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -0.6798   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -0.5381   -0.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -1.4665   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -2.5418    0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.2940   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.8008    1.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -1.0945    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -1.9308    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500   -1.7598    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -1.6754    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594   -3.2068   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -0.8772   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    0.3188    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.1348    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.8165   -0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    1.0243    2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    1.5645    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    2.2077    3.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    2.3223    4.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    3.1337    6.0950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    1.7695    4.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.1334    3.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    0.6059    2.7468 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    0.0966   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    0.8843   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    2.2123   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    3.0238   -2.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    2.5121   -3.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    1.1701   -3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    0.4821   -5.1947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.3736   -2.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.9258   -2.6816 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    3.2451   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    3.0155   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    2.1857   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061    1.1622   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2633    0.7359   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639   -2.5876    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -2.5482    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.3624   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -1.9830   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -2.8070    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -1.1935    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.9789   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -3.0505    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944   -2.1869    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652   -2.1704    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417   -0.6164    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -3.9614    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -3.1551   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434   -3.2732   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664   -0.0914   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810   -1.4382   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821   -0.4937   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    1.5516    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    2.6181    3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    1.8210    4.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.6151    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    2.7066   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    4.0548   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    3.1228   -4.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  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
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  3  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 23 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 11  3  1  0
 34 15  1  0
 41 35  1  0
 32 26  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 27 65  1  0
 28 66  1  0
 31 67  1  0
 34 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.690  -4.632   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.546  -3.601   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.576  -2.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.515  -4.745   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.401  -2.571   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.936  -3.046   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.691  -2.141   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.555  -3.046   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.079  -4.511   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.461  -4.511   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.985  -5.757   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.516  -5.596   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.358  -7.164   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.263  -8.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.795  -8.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.700  -9.495   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.074 -10.902   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.542 -11.062   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.637  -9.817   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.979 -12.147   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.353 -13.554   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.511 -11.986   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.421  -6.842   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.953  -6.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.020  -2.571   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.164  -3.601   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.629  -3.125   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.949  -1.619   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.805  -0.588   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.340  -1.064   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0      -5.773  -4.156   0.000  0.00  0.00          Cl+0
HETATM   32  F   UNK     0      -2.844  -5.107   0.000  0.00  0.00           F+0
HETATM   33  C   UNK     0       1.447  -0.800   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.203   0.542   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -0.065  -0.800   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.605  -0.783   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.361   0.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.577   1.884   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.037   1.868   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.719   0.526   0.000  0.00  0.00           C+0
HETATM   41 Cl   UNK     0      -2.333   3.225   0.000  0.00  0.00          Cl+0
HETATM   42  F   UNK     0      -3.108  -0.448   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   33   35                                             
CONECT    8    7    9   25                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24                                                       
CONECT   24   23                                                            
CONECT   25    8   26   30                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   27                                                            
CONECT   32   26                                                            
CONECT   33    7   34                                                       
CONECT   34   33                                                            
CONECT   35    7   36   40                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42   36                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0253374
HETATM    1  C1  UNL     1       4.531   2.504  -1.979  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.771   1.460  -1.441  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.363   0.371  -0.854  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.736   0.328  -0.802  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.388  -0.737  -0.226  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.834  -0.727  -0.209  1.00  0.00           C  
HETATM    7  O2  UNL     1       8.480  -1.678   0.306  1.00  0.00           O  
HETATM    8  O3  UNL     1       8.561   0.305  -0.747  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.652  -1.752   0.294  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.261  -1.728   0.252  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.590  -0.680  -0.316  1.00  0.00           C  
HETATM   12  N1  UNL     1       2.186  -0.538  -0.423  1.00  0.00           N  
HETATM   13  C9  UNL     1       1.237  -1.467  -0.010  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.586  -2.542   0.527  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.253  -1.294  -0.151  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.841  -1.801   1.115  1.00  0.00           N  
HETATM   17  C11 UNL     1      -2.183  -1.094   1.150  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.034  -1.931   0.338  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.450  -1.760   0.047  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.348  -1.675   1.272  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.859  -3.207  -0.531  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.903  -0.877  -1.063  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.764   0.319   0.827  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.889   1.135   0.312  1.00  0.00           C  
HETATM   25  N3  UNL     1      -3.770   1.817  -0.068  1.00  0.00           N  
HETATM   26  C19 UNL     1      -1.386   1.024   2.089  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.185   1.564   2.380  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.053   2.208   3.595  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.917   2.322   4.549  1.00  0.00           C  
HETATM   30 CL1  UNL     1      -0.637   3.134   6.095  1.00  0.00          CL  
HETATM   31  C23 UNL     1      -2.148   1.769   4.253  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.400   1.133   3.062  1.00  0.00           C  
HETATM   33  F1  UNL     1      -3.597   0.606   2.747  1.00  0.00           F  
HETATM   34  C25 UNL     1      -0.666   0.097  -0.147  1.00  0.00           C  
HETATM   35  C26 UNL     1      -0.679   0.884  -1.387  1.00  0.00           C  
HETATM   36  C27 UNL     1      -1.050   2.212  -1.394  1.00  0.00           C  
HETATM   37  C28 UNL     1      -0.985   3.024  -2.516  1.00  0.00           C  
HETATM   38  C29 UNL     1      -0.528   2.512  -3.705  1.00  0.00           C  
HETATM   39  C30 UNL     1      -0.149   1.170  -3.699  1.00  0.00           C  
HETATM   40 CL2  UNL     1       0.439   0.482  -5.195  1.00  0.00          CL  
HETATM   41  C31 UNL     1      -0.216   0.374  -2.591  1.00  0.00           C  
HETATM   42  F2  UNL     1       0.169  -0.926  -2.682  1.00  0.00           F  
HETATM   43  H1  UNL     1       3.780   3.245  -2.386  1.00  0.00           H  
HETATM   44  H2  UNL     1       5.182   3.015  -1.238  1.00  0.00           H  
HETATM   45  H3  UNL     1       5.168   2.186  -2.828  1.00  0.00           H  
HETATM   46  H4  UNL     1       6.306   1.162  -1.229  1.00  0.00           H  
HETATM   47  H5  UNL     1       9.263   0.736  -0.132  1.00  0.00           H  
HETATM   48  H6  UNL     1       6.164  -2.588   0.748  1.00  0.00           H  
HETATM   49  H7  UNL     1       3.715  -2.548   0.676  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.820   0.362  -0.835  1.00  0.00           H  
HETATM   51  H9  UNL     1      -0.631  -1.983  -0.909  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.000  -2.807   1.097  1.00  0.00           H  
HETATM   53  H11 UNL     1      -2.397  -1.193   2.262  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.546  -1.979  -0.720  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.893  -3.051   0.639  1.00  0.00           H  
HETATM   56  H14 UNL     1      -6.294  -2.187   1.025  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.865  -2.170   2.105  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.642  -0.616   1.465  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.294  -3.961   0.007  1.00  0.00           H  
HETATM   60  H18 UNL     1      -4.502  -3.155  -1.572  1.00  0.00           H  
HETATM   61  H19 UNL     1      -5.943  -3.273  -0.520  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.566  -0.091  -0.620  1.00  0.00           H  
HETATM   63  H21 UNL     1      -5.581  -1.438  -1.765  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.082  -0.494  -1.671  1.00  0.00           H  
HETATM   65  H23 UNL     1       0.654   1.552   1.721  1.00  0.00           H  
HETATM   66  H24 UNL     1       1.028   2.618   3.764  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.961   1.821   4.958  1.00  0.00           H  
HETATM   68  H26 UNL     1       0.248   0.615   0.393  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.361   2.707  -0.493  1.00  0.00           H  
HETATM   70  H28 UNL     1      -1.297   4.055  -2.445  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.472   3.123  -4.575  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   46
CONECT    5    6    9    9
CONECT    6    7    7    8
CONECT    8   47
CONECT    9   10   48
CONECT   10   11   11   49
CONECT   11   12
CONECT   12   13   50
CONECT   13   14   14   15
CONECT   15   16   34   51
CONECT   16   17   52
CONECT   17   18   23   53
CONECT   18   19   54   55
CONECT   19   20   21   22
CONECT   20   56   57   58
CONECT   21   59   60   61
CONECT   22   62   63   64
CONECT   23   24   26   34
CONECT   24   25   25   25
CONECT   26   27   27   32
CONECT   27   28   65
CONECT   28   29   29   66
CONECT   29   30   31
CONECT   31   32   32   67
CONECT   32   33
CONECT   34   35   68
CONECT   35   36   36   41
CONECT   36   37   69
CONECT   37   38   38   70
CONECT   38   39   71
CONECT   39   40   41   41
CONECT   41   42
END

HMDB0253374
     RDKit          3D
Idasanutlin
 71 74  0  0  0  0  0  0  0  0999 V2000
    4.5306    2.5040   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    1.4596   -1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635    0.3706   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    0.3278   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -0.7374   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -0.7273   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4801   -1.6784    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5615    0.3048   -0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -1.7518    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -1.7281    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -0.6798   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -0.5381   -0.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -1.4665   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -2.5418    0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.2940   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.8008    1.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -1.0945    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -1.9308    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500   -1.7598    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -1.6754    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594   -3.2068   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -0.8772   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    0.3188    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.1348    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.8165   -0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    1.0243    2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    1.5645    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    2.2077    3.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    2.3223    4.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    3.1337    6.0950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    1.7695    4.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.1334    3.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    0.6059    2.7468 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    0.0966   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    0.8843   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    2.2123   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    3.0238   -2.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    2.5121   -3.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    1.1701   -3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    0.4821   -5.1947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.3736   -2.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.9258   -2.6816 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    3.2451   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    3.0155   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    2.1857   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061    1.1622   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2633    0.7359   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639   -2.5876    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -2.5482    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.3624   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -1.9830   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -2.8070    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -1.1935    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.9789   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -3.0505    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944   -2.1869    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652   -2.1704    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417   -0.6164    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -3.9614    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -3.1551   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434   -3.2732   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664   -0.0914   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810   -1.4382   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821   -0.4937   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    1.5516    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    2.6181    3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    1.8210    4.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.6151    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    2.7066   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    4.0548   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    3.1228   -4.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  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
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  3  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 23 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 11  3  1  0
 34 15  1  0
 41 35  1  0
 32 26  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 27 65  1  0
 28 66  1  0
 31 67  1  0
 34 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₂₉Cl₂F₂N₃O₄

Average Molecular Weight

616.49

Monoisotopic Molecular Weight

615.1503182

IUPAC Name

4-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-amido]-3-methoxybenzoic acid

Traditional Name

4-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-amido]-3-methoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(NC(=O)C2NC(CC(C)(C)C)C(C#N)(C2C2=C(F)C(Cl)=CC=C2)C2=C(F)C=C(Cl)C=C2)C=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)

InChI Key

TVTXCJFHQKSQQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Acylaminobenzoic acid or derivatives
Proline or derivatives
Alpha-amino acid amide
M-methoxybenzoic acid or derivatives
3-phenylpyrrolidine
Alpha-amino acid or derivatives
Benzoic acid
Benzoic acid or derivatives
Anilide
Methoxyaniline
Benzoyl
Phenoxy compound
Phenol ether
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Anisole
N-arylamide
Methoxybenzene
Aralkylamine
Chlorobenzene
Fluorobenzene
Halobenzene
Alkyl aryl ether
Benzenoid
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyrrolidine
Pyrrole
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Amino acid or derivatives
Azacycle
Ether
Carboxylic acid derivative
Secondary aliphatic amine
Carboxylic acid
Secondary amine
Organoheterocyclic compound
Carbonitrile
Nitrile
Organic nitrogen compound
Carbonyl group
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Cyanide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.75	ALOGPS
logP	4.5	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.9 m³·mol⁻¹	ChemAxon
Polarizability	60.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.786	30932474
DeepCCS	[M-H]-	225.937	30932474
DeepCCS	[M-2H]-	259.178	30932474
DeepCCS	[M+Na]+	233.526	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Idasanutlin	COC1=C(NC(=O)C2NC(CC(C)(C)C)C(C#N)(C2C2=C(F)C(Cl)=CC=C2)C2=C(F)C=C(Cl)C=C2)C=CC(=C1)C(O)=O	5640.3	Standard polar	33892256
Idasanutlin	COC1=C(NC(=O)C2NC(CC(C)(C)C)C(C#N)(C2C2=C(F)C(Cl)=CC=C2)C2=C(F)C=C(Cl)C=C2)C=CC(=C1)C(O)=O	3719.1	Standard non polar	33892256
Idasanutlin	COC1=C(NC(=O)C2NC(CC(C)(C)C)C(C#N)(C2C2=C(F)C(Cl)=CC=C2)C2=C(F)C=C(Cl)C=C2)C=CC(=C1)C(O)=O	4404.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Idasanutlin,2TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1N(C(=O)C1NC(CC(C)(C)C)C(C#N)(C2=CC=C(Cl)C=C2F)C1C1=CC=CC(Cl)=C1F)[Si](C)(C)C	4024.9	Semi standard non polar	33892256
Idasanutlin,2TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1N(C(=O)C1NC(CC(C)(C)C)C(C#N)(C2=CC=C(Cl)C=C2F)C1C1=CC=CC(Cl)=C1F)[Si](C)(C)C	3821.7	Standard non polar	33892256
Idasanutlin,2TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1N(C(=O)C1NC(CC(C)(C)C)C(C#N)(C2=CC=C(Cl)C=C2F)C1C1=CC=CC(Cl)=C1F)[Si](C)(C)C	4989.9	Standard polar	33892256
Idasanutlin,2TMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1NC(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C	4207.9	Semi standard non polar	33892256
Idasanutlin,2TMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1NC(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C	3923.7	Standard non polar	33892256
Idasanutlin,2TMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1NC(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C	5030.3	Standard polar	33892256
Idasanutlin,2TMS,isomer #3	COC1=CC(C(=O)O)=CC=C1N(C(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C)[Si](C)(C)C	4130.3	Semi standard non polar	33892256
Idasanutlin,2TMS,isomer #3	COC1=CC(C(=O)O)=CC=C1N(C(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C)[Si](C)(C)C	3952.6	Standard non polar	33892256
Idasanutlin,2TMS,isomer #3	COC1=CC(C(=O)O)=CC=C1N(C(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C)[Si](C)(C)C	4921.0	Standard polar	33892256
Idasanutlin,3TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1N(C(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C)[Si](C)(C)C	4083.9	Semi standard non polar	33892256
Idasanutlin,3TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1N(C(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C)[Si](C)(C)C	3891.6	Standard non polar	33892256
Idasanutlin,3TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1N(C(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C)[Si](C)(C)C	4635.0	Standard polar	33892256
Idasanutlin,2TBDMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1N(C(=O)C1NC(CC(C)(C)C)C(C#N)(C2=CC=C(Cl)C=C2F)C1C1=CC=CC(Cl)=C1F)[Si](C)(C)C(C)(C)C	4425.1	Semi standard non polar	33892256
Idasanutlin,2TBDMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1N(C(=O)C1NC(CC(C)(C)C)C(C#N)(C2=CC=C(Cl)C=C2F)C1C1=CC=CC(Cl)=C1F)[Si](C)(C)C(C)(C)C	4143.3	Standard non polar	33892256
Idasanutlin,2TBDMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1N(C(=O)C1NC(CC(C)(C)C)C(C#N)(C2=CC=C(Cl)C=C2F)C1C1=CC=CC(Cl)=C1F)[Si](C)(C)C(C)(C)C	5008.4	Standard polar	33892256
Idasanutlin,2TBDMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1NC(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C(C)(C)C	4660.7	Semi standard non polar	33892256
Idasanutlin,2TBDMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1NC(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C(C)(C)C	4254.3	Standard non polar	33892256
Idasanutlin,2TBDMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1NC(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C(C)(C)C	5060.2	Standard polar	33892256
Idasanutlin,2TBDMS,isomer #3	COC1=CC(C(=O)O)=CC=C1N(C(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4583.4	Semi standard non polar	33892256
Idasanutlin,2TBDMS,isomer #3	COC1=CC(C(=O)O)=CC=C1N(C(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4310.0	Standard non polar	33892256
Idasanutlin,2TBDMS,isomer #3	COC1=CC(C(=O)O)=CC=C1N(C(=O)C1C(C2=CC=CC(Cl)=C2F)C(C#N)(C2=CC=C(Cl)C=C2F)C(CC(C)(C)C)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4946.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Idasanutlin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idasanutlin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idasanutlin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idasanutlin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idasanutlin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idasanutlin GC-MS (TBDMS_1_3) - 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 - Idasanutlin 10V, Positive-QTOF	splash10-014i-0000129000-1099285e75067bd4d3c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idasanutlin 20V, Positive-QTOF	splash10-014j-1312397000-d2e64c7e205d82af42b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idasanutlin 40V, Positive-QTOF	splash10-0i03-0219112000-750377c58649041eef74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idasanutlin 10V, Negative-QTOF	splash10-03k9-0000098000-979002ce66f041e2efed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idasanutlin 20V, Negative-QTOF	splash10-0udi-0000190000-8629cf6cdc181110857b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idasanutlin 40V, Negative-QTOF	splash10-03di-3115595000-a1a2baaca2779d375a01	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30922923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76022323

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 Idasanutlin (HMDB0253374)

MOL for HMDB0253374 (Idasanutlin)

3D MOL for HMDB0253374 (Idasanutlin)

3D SDF for HMDB0253374 (Idasanutlin)

3D-SDF for HMDB0253374 (Idasanutlin)

PDB for HMDB0253374 (Idasanutlin)

3D PDB for HMDB0253374 (Idasanutlin)

SMILES for HMDB0253374 (Idasanutlin)

INCHI for HMDB0253374 (Idasanutlin)

Structure for HMDB0253374 (Idasanutlin)

3D Structure for HMDB0253374 (Idasanutlin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra