Mrv1909 05201914422D          

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M  END
> <DATABASE_ID>
DB15011

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(NC(=O)[C@H]2CCCN([C@H]2C2=CC=C(NC3CCCC3)C=C2)C(=O)C2=C(F)C=CC=C2C)C=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1

> <INCHI_KEY>
PUKBOVABABRILL-YZNIXAGQSA-N

> <FORMULA>
C33H35F4N3O2

> <MOLECULAR_WEIGHT>
581.656

> <EXACT_MASS>
581.266540031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.25632472877459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

> <ALOGPS_LOGP>
6.82

> <JCHEM_LOGP>
7.593671622333334

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.047439306405142

> <JCHEM_PKA_STRONGEST_BASIC>
4.984170619559469

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
158.59729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-04 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>
DB15011

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Avacopan

> <SYNONYMS>
Avacopan

> <PRODUCTS>
Tavneos

$$$$