Mrv1909 12021903432D          

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M  END
> <DATABASE_ID>
DB13095

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=C(OC(F)(F)F)C=CC(CNC(=O)[C@H]2CN(CCN2S(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C2=NC3=C(S2)C=NC(=N3)C2CC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1

> <INCHI_KEY>
JQLOVYLALGSISI-HXUWFJFHSA-N

> <FORMULA>
C28H23F7N6O4S2

> <MOLECULAR_WEIGHT>
704.639

> <EXACT_MASS>
704.111042069

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
62.134905522849785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-{5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl}-N-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-1-[4-(trifluoromethyl)benzenesulfonyl]piperazine-2-carboxamide

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
6.875409120999998

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.419074530607695

> <JCHEM_PKA_STRONGEST_BASIC>
2.2895875780685278

> <JCHEM_POLAR_SURFACE_AREA>
117.62

> <JCHEM_REFRACTIVITY>
151.78439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13095

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JTK-853

$$$$