7-(4-((3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-2-OXOINDOLIN-1-YL)METHYL)-3-METHYLPIPERAZIN-1-YL)-1-ETHYL-6,8-DIFLUORO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key NPJAUZBKKKFYHB-CXPAJFSZSA-N
Smiles CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCN(CN4C(=O)\C(=N/c5ncc(Cc6cc(OC)c(OC)c(OC)c6)c(N)n5)\c7cc(Cl)ccc47)C(C)C3)c(F)c12
InChI
InChI=1S/C40H39ClF2N8O7/c1-6-48-18-26(39(54)55)35(52)25-15-27(42)34(31(43)33(25)48)49-9-10-50(20(2)17-49)19-51-28-8-7-23(41)14-24(28)32(38(51)53)46-40-45-16-22(37(44)47-40)11-21-12-29(56-3)36(58-5)30(13-21)57-4/h7-8,12-16,18,20H,6,9-11,17,19H2,1-5H3,(H,54,55)(H2,44,45,47)/b46-32-

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H39ClF2N8O7
Molecular Weight 817.24
AlogP 3.02
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 176.24
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 58.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
- - - - 60
Mycobacterium tuberculosis H37Rv
- - - - 100

Cross References

Resources Reference
ChEMBL CHEMBL2260872
PubChem 15954225
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