Mrv1909 05201915082D          

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M  END
> <DATABASE_ID>
DB15287

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC1=CC=C(OC(F)(F)F)C=C1)C1=NC=C2C=CC=CC2=C1C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)

> <INCHI_KEY>
CWEFDWIKLABKBX-UHFFFAOYSA-N

> <FORMULA>
C27H21F3N2O5S

> <MOLECULAR_WEIGHT>
542.53

> <EXACT_MASS>
542.112327447

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.949014373589506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4-cyclopropylisoquinolin-3-yl)({[4-(trifluoromethoxy)phenyl]methyl})sulfamoyl]benzoic acid

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
6.645299885000001

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5194579721852657

> <JCHEM_PKA_STRONGEST_BASIC>
0.6308360310330046

> <JCHEM_POLAR_SURFACE_AREA>
96.8

> <JCHEM_REFRACTIVITY>
129.72140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15287

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elismetrep

> <SYNONYMS>
Elismetrep

$$$$