Mrv1652310201623572D          

 42 45  0  0  1  0            999 V2000
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    1.9564   -3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   -2.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1058   -4.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -4.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112   -5.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -5.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -5.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9497   -5.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -6.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -7.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -6.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0803   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -2.7361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -2.2262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4640   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4490    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0941   -0.2398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    1.7279    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12325

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@](C#N)([C@H]1C1=CC=CC(Cl)=C1F)C1=CC=C(Cl)C=C1F)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)/t24-,25-,27+,31-/m0/s1

> <INCHI_KEY>
TVTXCJFHQKSQQM-LJQIRTBHSA-N

> <FORMULA>
C31H29Cl2F2N3O4

> <MOLECULAR_WEIGHT>
616.49

> <EXACT_MASS>
615.1503182

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.10964326908311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2R,3S,4R,5S)-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>
156.8986999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R,3S,4R,5S)-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

> <DRUGBANK_ID>
DB12325

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Idasanutlin

> <SYNONYMS>
BENZOIC ACID, 4-((((2R,3S,4R,5S)-3-(3-CHLORO-2-FLUOROPHENYL)-4-(4-CHLORO-2-FLUOROPHENYL)-4-CYANO-5-(2,2-DIMETHYLPROPYL)-2-PYRROLIDINYL)CARBONYL)AMINO)-3-METHOXY-; Idasanutlin

$$$$