Mrv1652310211604062D          

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M  END
> <DATABASE_ID>
DB13019

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(NC2=C1C(=O)N(C[C@H](O)CN1CCOCC1)CCC2)\C=C1/C(=O)NC2=CC=C(F)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/b19-12-/t17-/m1/s1

> <INCHI_KEY>
MCTXSDCWFQAGFS-UEXNTNOUSA-N

> <FORMULA>
C25H29FN4O4

> <MOLECULAR_WEIGHT>
468.529

> <EXACT_MASS>
468.217283593

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.94535409561397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-5-fluoro-3-({5-[(2R)-2-hydroxy-3-(morpholin-4-yl)propyl]-3-methyl-4-oxo-1H,4H,5H,6H,7H,8H-pyrrolo[3,2-c]azepin-2-yl}methylidene)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.6375910883333349

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.441962674947362

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.462440415767993

> <JCHEM_PKA_STRONGEST_BASIC>
6.458172217309771

> <JCHEM_POLAR_SURFACE_AREA>
97.9

> <JCHEM_REFRACTIVITY>
129.49519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-5-fluoro-3-({5-[(2R)-2-hydroxy-3-(morpholin-4-yl)propyl]-3-methyl-4-oxo-1H,6H,7H,8H-pyrrolo[3,2-c]azepin-2-yl}methylidene)-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13019

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Henatinib

$$$$