N-(PHENYL)-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 QZYGQAJSZDBDRB-UHFFFAOYSA-N
Smiles O=C(CN1C(=O)Sc2cc(ccc12)C(=O)c3ccccc3)Nc4ccccc4
InChI
InChI=1S/C22H16N2O3S/c25-20(23-17-9-5-2-6-10-17)14-24-18-12-11-16(13-19(18)28-22(24)27)21(26)15-7-3-1-4-8-15/h1-13H,14H2,(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H16N2O3S
Molecular Weight 388.44
AlogP 4.14
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 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 1.47-40.39
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 1.47-40.39
Mus musculus
- - - - 3.5-17.3

Cross References

Resources Reference
ChEMBL CHEMBL2261168
PubChem 76319323
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