3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-1-((4-(PYRIDIN-2-YL)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 HWVJFKSXLQBREC-FSUXQIQLSA-N
Smiles COc1cc(Cc2cnc(\N=C\3/C(=O)N(CN4CCN(CC4)c5ccccn5)c6ccc(Cl)cc36)nc2N)cc(OC)c1OC
InChI
InChI=1S/C32H33ClN8O4/c1-43-25-15-20(16-26(44-2)29(25)45-3)14-21-18-36-32(38-30(21)34)37-28-23-17-22(33)7-8-24(23)41(31(28)42)19-39-10-12-40(13-11-39)27-6-4-5-9-35-27/h4-9,15-18H,10-14,19H2,1-3H3,(H2,34,36,38)/b37-28-

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H33ClN8O4
Molecular Weight 629.11
AlogP 4.98
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 131.53
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 45.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
- - - - 89
Mycobacterium tuberculosis H37Rv
- - - - 23

Cross References

Resources Reference
ChEMBL CHEMBL2260869
PubChem 15954202
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