3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-1-((4-(4-FLUOROBENZOYL)PIPERAZIN-1-YL)METHYL)INDOLIN-2-ONE

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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 KKIOSURQDPKILF-RGINJTCGSA-N
Smiles COc1cc(Cc2cnc(\N=C\3/C(=O)N(CN4CCN(CC4)C(=O)c5ccc(F)cc5)c6ccc(Cl)cc36)nc2N)cc(OC)c1OC
InChI
InChI=1S/C34H33ClFN7O5/c1-46-27-15-20(16-28(47-2)30(27)48-3)14-22-18-38-34(40-31(22)37)39-29-25-17-23(35)6-9-26(25)43(33(29)45)19-41-10-12-42(13-11-41)32(44)21-4-7-24(36)8-5-21/h4-9,15-18H,10-14,19H2,1-3H3,(H2,37,38,40)/b39-29-

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H33ClFN7O5
Molecular Weight 674.12
AlogP 5.05
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 135.71
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 48.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
- - - - 91
Mycobacterium tuberculosis H37Rv
- - - - 38

Cross References

Resources Reference
ChEMBL CHEMBL2260866
PubChem 15954199
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