3-{[4'-AMINO-5'-(3'',4'',5''-TRIMETHOXYBENZYL)PYRIMIDIN-2'-YL]}HNINO}-5-CHIORO-L-[(3-CHLOROPHENYLPIPERAZINYL)NIETHY]]-L,3-DIHYDRO-2H-INDOL-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 WZCFKRYBZAQZAB-ZDNCSJAVSA-N
Smiles COc1cc(Cc2cnc(\N=C\3/C(=O)N(CN4CCN(CC4)c5cccc(Cl)c5)c6ccc(Cl)cc36)nc2N)cc(OC)c1OC
InChI
InChI=1S/C33H33Cl2N7O4/c1-44-27-14-20(15-28(45-2)30(27)46-3)13-21-18-37-33(39-31(21)36)38-29-25-17-23(35)7-8-26(25)42(32(29)43)19-40-9-11-41(12-10-40)24-6-4-5-22(34)16-24/h4-8,14-18H,9-13,19H2,1-3H3,(H2,36,37,39)/b38-29-

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H33Cl2N7O4
Molecular Weight 662.57
AlogP 6.25
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 118.64
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 46.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
- - - - 96
Mycobacterium tuberculosis H37Rv
- - - - 44

Cross References

Resources Reference
ChEMBL CHEMBL2260875
PubChem 15954196
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