2-METHOXY-4-METHYLPHENYL1-(2-(1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL)PYRROLIDINE-2-CARBOXYLATE

/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 ZYEKQKBBSFPSMH-UHFFFAOYSA-N
Smiles COc1ccc2c(c1)c(CC(=O)N3CCCC3C(=O)Oc4ccc(C)cc4OC)c(C)n2C(=O)c5ccc(Cl)cc5
InChI
InChI=1S/C32H31ClN2O6/c1-19-7-14-28(29(16-19)40-4)41-32(38)27-6-5-15-34(27)30(36)18-24-20(2)35(26-13-12-23(39-3)17-25(24)26)31(37)21-8-10-22(33)11-9-21/h7-14,16-17,27H,5-6,15,18H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H31ClN2O6
Molecular Weight 575.05
AlogP 6.37
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 87.07
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 16-18
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 18
Mus musculus
- - - - 49-54
Ovis aries
- - - - 16

Cross References

Resources Reference
ChEMBL CHEMBL2262181
PubChem 11706884
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