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-CYCLOPROPYL-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 LIOSFWFIXDBVPW-GYHSTGKTSA-N
Smiles COc1cc(Cc2cnc(\N=C\3/C(=O)N(CN4CCN(CC4C)c5c(F)cc6C(=O)C(=CN(C7CC7)c6c5F)C(=O)O)c8ccc(Cl)cc38)nc2N)cc(OC)c1OC
InChI
InChI=1S/C41H39ClF2N8O7/c1-20-17-49(35-28(43)15-26-34(32(35)44)51(24-6-7-24)18-27(36(26)53)40(55)56)9-10-50(20)19-52-29-8-5-23(42)14-25(29)33(39(52)54)47-41-46-16-22(38(45)48-41)11-21-12-30(57-2)37(59-4)31(13-21)58-3/h5,8,12-16,18,20,24H,6-7,9-11,17,19H2,1-4H3,(H,55,56)(H2,45,46,48)/b47-33-

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H39ClF2N8O7
Molecular Weight 829.25
AlogP 3.16
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 59.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mycobacterium tuberculosis H37Rv
- - - - 100

Cross References

Resources Reference
ChEMBL CHEMBL2260873
PubChem 76326503
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