Mrv2304 05102316242D          

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M  END
> <DATABASE_ID>
DB17770

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1CN(CC[C@@]1(O)COC1=CC=C(F)C2=C1CCC(=O)N2)C1=C(F)C=C(Cl)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H20ClF3N2O4/c22-11-7-14(24)20(15(25)8-11)27-6-5-21(30,17(28)9-27)10-31-16-3-2-13(23)19-12(16)1-4-18(29)26-19/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1

> <INCHI_KEY>
XZISSTDXPBUCJA-DYESRHJHSA-N

> <FORMULA>
C21H20ClF3N2O4

> <MOLECULAR_WEIGHT>
456.85

> <EXACT_MASS>
456.1063693

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004371951468268435

> <JCHEM_AVERAGE_POLARIZABILITY>
42.4190303531454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy}-8-fluoro-1,2,3,4-tetrahydroquinolin-2-one

> <JCHEM_LOGP>
2.852396428333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
82.03

> <JCHEM_REFRACTIVITY>
109.33169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy}-8-fluoro-3,4-dihydro-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17770

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Quabodepistat

> <SYNONYMS>
2(1H)-QUINOLINONE, 5-(((3R,4R)-1-(4-CHLORO-2,6-DIFLUOROPHENYL)-3,4-DIHYDROXY-4-PIPERIDINYL)METHOXY)-8-FLUORO-3,4-DIHYDRO-; 5-(((3r,4r)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl)methoxy)-8-fluoro-3,4-dihydroquinolin-2(1h)-one; 5-{[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy}-8-fluoro-3,4-dihydroquinolin-2(1H)-one

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