4-CHLORO-3-(2-(4-METHYL-1H-BENZO[D]IMIDAZOL-2-YLTHIO)ACETAMIDO)BENZOIC ACID

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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 VTQIRZIOKFRFDE-UHFFFAOYSA-N
Smiles Cc1cccc2[nH]c(SCC(=O)Nc3cc(ccc3Cl)C(=O)O)nc12
InChI
InChI=1S/C17H14ClN3O3S/c1-9-3-2-4-12-15(9)21-17(20-12)25-8-14(22)19-13-7-10(16(23)24)5-6-11(13)18/h2-7H,8H2,1H3,(H,19,22)(H,20,21)(H,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14ClN3O3S
Molecular Weight 375.83
AlogP 3.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 120.38
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 20.89-31.4
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 20.89
Rattus norvegicus
- - - - 31.4

Cross References

Resources Reference
ChEMBL CHEMBL2282881
PubChem 76312747
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