Mrv1909 05201915252D          

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M  END
> <DATABASE_ID>
DB15403

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(N(C)C2=NC(=C(S2)C#N)C2=CC=C(F)C=C2)N2C=C(C=C(C)C2=N1)N1CCN(CC(=O)N2CC(O)C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3

> <INCHI_KEY>
REQQVBGILUTQNN-UHFFFAOYSA-N

> <FORMULA>
C30H33FN8O2S

> <MOLECULAR_WEIGHT>
588.71

> <EXACT_MASS>
588.243121672

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
63.814955176328525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-ethyl-6-{4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl}-8-methylimidazo[1,2-a]pyridin-3-yl)(methyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.6368220753333356

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.75571313622623

> <JCHEM_PKA_STRONGEST_BASIC>
7.85244014835111

> <JCHEM_POLAR_SURFACE_AREA>
104.24000000000001

> <JCHEM_REFRACTIVITY>
160.1726

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15403

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ziritaxestat

> <SYNONYMS>
2-((2-ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)-piperazin-1-yl)-8-methylimidazo[1,2-a]pyridin-3-yl)-(methyl)amino)-4-(4-fluorophenyl)-thiazole-5-carbonitrile; Ziritaxestat

$$$$