N-(3-CHLOROPHENYL)-2-[6-(BENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE

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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 WIQBAAUWWVDRJM-UHFFFAOYSA-N
Smiles Clc1cccc(NC(=O)CN2C(=O)Sc3cc(ccc23)C(=O)c4ccccc4)c1
InChI
InChI=1S/C22H15ClN2O3S/c23-16-7-4-8-17(12-16)24-20(26)13-25-18-10-9-15(11-19(18)29-22(25)28)21(27)14-5-2-1-3-6-14/h1-12H,13H2,(H,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H15ClN2O3S
Molecular Weight 422.88
AlogP 4.81
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 91.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 46
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 46
Mus musculus
- - - - 5.6-23.1

Cross References

Resources Reference
ChEMBL CHEMBL2261170
PubChem 76319325
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