Mrv2304 09122319372D          

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M  END
> <DATABASE_ID>
DB18126

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(NC2=C(Cl)C=CC(CNC(=O)C(C)(C)C)=C2Cl)=NC2=CC(C(=O)N[C@H]3CC[C@@H](CC3)C(F)(F)F)=C(OCC(F)F)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H34Cl2F5N5O3/c1-29(2,3)27(44)38-13-15-5-10-19(31)25(24(15)32)41-28-40-20-11-18(22(45-14-23(33)34)12-21(20)42(28)4)26(43)39-17-8-6-16(7-9-17)30(35,36)37/h5,10-12,16-17,23H,6-9,13-14H2,1-4H3,(H,38,44)(H,39,43)(H,40,41)/t16-,17-

> <INCHI_KEY>
PFORUFFGGNOLPJ-QAQDUYKDSA-N

> <FORMULA>
C30H34Cl2F5N5O3

> <MOLECULAR_WEIGHT>
678.53

> <EXACT_MASS>
677.1958862

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.751185887027481

> <JCHEM_AVERAGE_POLARIZABILITY>
66.27272427450977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2,6-dichloro-3-[(2,2-dimethylpropanamido)methyl]phenyl}amino)-6-(2,2-difluoroethoxy)-1-methyl-N-[(1r,4r)-4-(trifluoromethyl)cyclohexyl]-1H-1,3-benzodiazole-5-carboxamide

> <JCHEM_LOGP>
7.306161451000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.557970789911248

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.693728367161643

> <JCHEM_PKA_STRONGEST_BASIC>
5.536336671254521

> <JCHEM_POLAR_SURFACE_AREA>
97.28000000000002

> <JCHEM_REFRACTIVITY>
160.47329999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({2,6-dichloro-3-[(2,2-dimethylpropanamido)methyl]phenyl}amino)-6-(2,2-difluoroethoxy)-1-methyl-N-[(1r,4r)-4-(trifluoromethyl)cyclohexyl]-1,3-benzodiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18126

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vipoglanstat

> <SYNONYMS>
2-{2,6-Dichloro-3-[(2,2-dimethyl-propionylamino)-methyl]-phenylamino}-6-(2,2-difluoroethoxy)-1-methyl-1H-benzoimidazole-5-carboxylic acid (trans-4-trifluoromethylcyclohexyl)-amide

> <SALTS>
Vipoglanstat hydrogensulfate

$$$$