Mrv1652310201622542D          

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M  END
> <DATABASE_ID>
DB11855

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCN1CCC(CC1)OC(=O)NC1=CC=CC=C1C1=CC=CC=C1)C(=O)C1=CC=C(CN2CCC(CC2)C(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43)

> <INCHI_KEY>
FYDWDCIFZSGNBU-UHFFFAOYSA-N

> <FORMULA>
C35H43N5O4

> <MOLECULAR_WEIGHT>
597.76

> <EXACT_MASS>
597.331504885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.91900796308387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(1-{4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl}-N-methylformamido)ethyl]piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.8115569050000015

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.23747344410342

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.740820071938426

> <JCHEM_PKA_STRONGEST_BASIC>
8.646514538241089

> <JCHEM_POLAR_SURFACE_AREA>
108.21

> <JCHEM_REFRACTIVITY>
174.8395

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(1-{4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl}-N-methylformamido)ethyl]piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11855

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Revefenacin

> <SYNONYMS>
Revefenacin

> <PRODUCTS>
Yupelri

$$$$