Mrv1909 12152018172D          

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    3.9849   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16256

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N(C(=O)C(C(=O)NC2=CC(F)=C(OC3=CC=NC4=C3C=CC(OCC(C)(C)O)=C4)C=C2)=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37)

> <INCHI_KEY>
VQYYQSZNRVQLIS-UHFFFAOYSA-N

> <FORMULA>
C31H29FN4O5

> <MOLECULAR_WEIGHT>
556.594

> <EXACT_MASS>
556.212198213

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.037254431640321974

> <JCHEM_AVERAGE_POLARIZABILITY>
58.81414715757296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-fluoro-4-{[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxy}phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.8905390196666674

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.603529260651422

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.961968675371702

> <JCHEM_PKA_STRONGEST_BASIC>
5.58767991658184

> <JCHEM_POLAR_SURFACE_AREA>
104.23000000000002

> <JCHEM_REFRACTIVITY>
152.95939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16256

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ningetinib

> <SYNONYMS>
Ct-053 free base; Ct-053-ptsa free base; Ct053ptsa free base

$$$$