L-CYCLOPROPYL-6-FLUORO-L,4-DIHYDRO-4-OXO-7-[[N4-[3'-(4'-AMINO-5'-TRIMETHOXYBENZYLPYRIMIDIN-2'-YL)IMINO-L'-(5-CHLOROISATINYL)|METHYL)N'-PIPERAZINYL|-3-QUINOLINECARBOXYLICACID

/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 HDJUMCOZKYEHMY-MBLPBCRHSA-N
Smiles COc1cc(Cc2cnc(\N=C\3/C(=O)N(CN4CCN(CC4)c5cc6N(C=C(C(=O)O)C(=O)c6cc5F)C7CC7)c8ccc(Cl)cc38)nc2N)cc(OC)c1OC
InChI
InChI=1S/C40H38ClFN8O7/c1-55-32-13-21(14-33(56-2)36(32)57-3)12-22-18-44-40(46-37(22)43)45-34-25-15-23(41)4-7-29(25)50(38(34)52)20-47-8-10-48(11-9-47)31-17-30-26(16-28(31)42)35(51)27(39(53)54)19-49(30)24-5-6-24/h4,7,13-19,24H,5-6,8-12,20H2,1-3H3,(H,53,54)(H2,43,44,46)/b45-34-

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H38ClFN8O7
Molecular Weight 797.23
AlogP 2.58
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 57.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- 18400 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
- - - - 86
Human immunodeficiency virus 1
- 18400 - - -
Mycobacterium tuberculosis H37Rv
- - - - 100

Cross References

Resources Reference
ChEMBL CHEMBL2260871
PubChem 11964541
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