3-{[4'-AMINO-5'-(3''4'',5''-TRIMETHOXYBENZYL)PYRIMIDIN-2'-YL]}IMINO}-5-CHLORO-L-[(DIETHYLAMINO)METHYI]-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 BPVKAPSAYKXYCG-SXBRIOAWSA-N
Smiles CCN(CC)CN1C(=O)\C(=N/c2ncc(Cc3cc(OC)c(OC)c(OC)c3)c(N)n2)\c4cc(Cl)ccc14
InChI
InChI=1S/C27H31ClN6O4/c1-6-33(7-2)15-34-20-9-8-18(28)13-19(20)23(26(34)35)31-27-30-14-17(25(29)32-27)10-16-11-21(36-3)24(38-5)22(12-16)37-4/h8-9,11-14H,6-7,10,15H2,1-5H3,(H2,29,30,32)/b31-23-

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H31ClN6O4
Molecular Weight 539.03
AlogP 4.66
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 115.4
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
- - - - 67
Mycobacterium tuberculosis H37Rv
- - - - 53

Cross References

Resources Reference
ChEMBL CHEMBL1099061
PubChem 15954194
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