Mrv0541 05281322232D          
 
 27 29  0  0  0  0            999 V2000
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    7.6725  -11.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB08828

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)

> <INCHI_KEY>
BPQMGSKTAYIVFO-UHFFFAOYSA-N

> <FORMULA>
C19H14Cl2N2O3S

> <MOLECULAR_WEIGHT>
421.297

> <EXACT_MASS>
420.010218428

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005047010333246884

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49297704834268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-methanesulfonylbenzamide

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.9289317773333328

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.198429520269464

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.495406595055885

> <JCHEM_PKA_STRONGEST_BASIC>
3.70352904198454

> <JCHEM_POLAR_SURFACE_AREA>
76.13

> <JCHEM_REFRACTIVITY>
107.81199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08828

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vismodegib

> <SYNONYMS>
2-chloro-N-(4-chloro-3-pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide; Benzamide, 2-chloro-N-(4-chloro-3-(2-pyridinyl)phenyl)-4-(methylsulfonyl)-; Vismodegib; Vismodégib; Vismodegibum

> <PRODUCTS>
Erivedge

> <INTERNATIONAL_BRANDS>
Erivedge

$$$$