Mrv2304 09232301212D          

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M  END
> <DATABASE_ID>
DB18443

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1CN1CC[C@H](N2CCN(CC2)C2=CC=C(N[C@H]3CCC(=O)NC3=O)C=C2F)C(F)(F)C1)C1=CN(C)C(=O)C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C37H45F3N6O5/c1-22-23(2)36(49)43(3)19-26(22)24-16-31(50-4)27(32(17-24)51-5)20-44-11-10-33(37(39,40)21-44)46-14-12-45(13-15-46)30-8-6-25(18-28(30)38)41-29-7-9-34(47)42-35(29)48/h6,8,16-19,29,33,41H,7,9-15,20-21H2,1-5H3,(H,42,47,48)/t29-,33-/m0/s1

> <INCHI_KEY>
GNRGNRCQXHMQQV-ZQAZVOLISA-N

> <FORMULA>
C37H45F3N6O5

> <MOLECULAR_WEIGHT>
710.799

> <EXACT_MASS>
710.340353062

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.9559556754776137

> <JCHEM_AVERAGE_POLARIZABILITY>
74.2523374060302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(4-{4-[(4S)-1-{[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-1,6-dihydropyridin-3-yl)phenyl]methyl}-3,3-difluoropiperidin-4-yl]piperazin-1-yl}-3-fluorophenyl)amino]piperidine-2,6-dione

> <JCHEM_LOGP>
3.141219747333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.485273779617465

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.766715859784386

> <JCHEM_PKA_STRONGEST_BASIC>
6.22415104989537

> <JCHEM_POLAR_SURFACE_AREA>
106.69

> <JCHEM_REFRACTIVITY>
189.753

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(4-{4-[(4S)-1-{[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxopyridin-3-yl)phenyl]methyl}-3,3-difluoropiperidin-4-yl]piperazin-1-yl}-3-fluorophenyl)amino]piperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18443

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CFT-8634

> <SYNONYMS>
2,6-PIPERIDINEDIONE, 3-((4-(4-((4S)-1-((4-(1,6-DIHYDRO-1,4,5-TRIMETHYL-6-OXO-3-PYRIDINYL)-2,6-DIMETHOXYPHENYL)METHYL)-3,3-DIFLUORO-4-PIPERIDINYL)-1-PIPERAZINYL)-3-FLUOROPHENYL)AMINO)-, (3S)-

$$$$