Mrv2304 05022318082D          

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M  END
> <DATABASE_ID>
DB17734

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(N[C@H](C(=O)C2=CNC3=CC=C(OC(F)(F)F)C=C23)C2=CC=C(Cl)C=C2OC)=CC(=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H22ClF3N2O6S/c1-36-17-9-15(10-18(11-17)39(3,34)35)32-24(19-6-4-14(27)8-23(19)37-2)25(33)21-13-31-22-7-5-16(12-20(21)22)38-26(28,29)30/h4-13,24,31-32H,1-3H3/t24-/m0/s1

> <INCHI_KEY>
QNOPDDHSGQQLCV-DEOSSOPVSA-N

> <FORMULA>
C26H22ClF3N2O6S

> <MOLECULAR_WEIGHT>
582.98

> <EXACT_MASS>
582.0839198

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.967530913261728

> <JCHEM_AVERAGE_POLARIZABILITY>
54.30416960753655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(4-chloro-2-methoxyphenyl)-2-[(3-methanesulfonyl-5-methoxyphenyl)amino]-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethan-1-one

> <JCHEM_LOGP>
5.273559972333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
106.72

> <JCHEM_REFRACTIVITY>
136.403

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(4-chloro-2-methoxyphenyl)-2-[(3-methanesulfonyl-5-methoxyphenyl)amino]-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17734

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JNJ-1802

> <SYNONYMS>
(+)-(2s)-2-(4-chloro-2-methoxyphenyl)-2-((3-methoxy-5-(methylsulfonyl)phenyl)amino)-1-(5-(trifluoromethoxy)-1h-indol-3-yl)ethanone; 2-(4-chloro-2-methoxyphenyl)-2-((3-methoxy-5-(methylsulfonyl)phenyl)amino)-1-(5-(trifluoromethoxy)-1h-indol-3-yl)ethanone, (s)-; Ethanone, 2-(4-chloro-2-methoxyphenyl)-2-((3-methoxy-5-(methylsulfonyl)phenyl)amino)-1-(5-(trifluoromethoxy)-1h-indol-3-yl)-, (+)-

$$$$