Mrv1909 05201914332D          

 50 53  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB14890

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)N1[C@H](CC)C[C@H](N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C2=NC=C(OCCCC(O)=O)C=N2)C2=C1C=CC(=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C32H31F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47)/t22-,26+/m1/s1

> <INCHI_KEY>
NRWORBQAOQVYBJ-GJZUVCINSA-N

> <FORMULA>
C32H31F9N4O5

> <MOLECULAR_WEIGHT>
722.609

> <EXACT_MASS>
722.215073581

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
64.13648735462966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2-({[3,5-bis(trifluoromethyl)phenyl]methyl}[(2R,4S)-1-(ethoxycarbonyl)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino)pyrimidin-5-yl]oxy}butanoic acid

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
7.424438345140279

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.452200042937398

> <JCHEM_PKA_STRONGEST_BASIC>
2.2573353986892157

> <JCHEM_POLAR_SURFACE_AREA>
105.09000000000002

> <JCHEM_REFRACTIVITY>
162.1059

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.21e-03 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>
DB14890

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Obicetrapib

> <SYNONYMS>
Obicetrapib

$$$$