Mrv1652310201623472D          

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M  END
> <DATABASE_ID>
DB12272

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NC(=O)C1=CC=C(OC2=CC(F)=C(CC(O)=O)C=C2Cl)C(NS(=O)(=O)C2=CC=C(C=C2Cl)C2CC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)

> <INCHI_KEY>
PFWVGKROPKKEDW-UHFFFAOYSA-N

> <FORMULA>
C28H27Cl2FN2O6S

> <MOLECULAR_WEIGHT>
609.49

> <EXACT_MASS>
608.0950913

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
60.15251300088804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[4-(tert-butylcarbamoyl)-2-(2-chloro-4-cyclopropylbenzenesulfonamido)phenoxy]-5-chloro-2-fluorophenyl}acetic acid

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.859297117000001

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.472786444527427

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1057555510898562

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8279036516059629

> <JCHEM_POLAR_SURFACE_AREA>
121.80000000000003

> <JCHEM_REFRACTIVITY>
150.4339

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[4-(tert-butylcarbamoyl)-2-(2-chloro-4-cyclopropylbenzenesulfonamido)phenoxy]-5-chloro-2-fluorophenyl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12272

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vidupiprant

> <SYNONYMS>
Vidupiprant

$$$$