3-(2-(BENZO[D]THIAZOL-2-YLTHIO)ACETAMIDO)-4-CHLOROBENZOIC 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 VSVYRWKXAYDDMF-UHFFFAOYSA-N
Smiles OC(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3s2)c1
InChI
InChI=1S/C16H11ClN2O3S2/c17-10-6-5-9(15(21)22)7-12(10)18-14(20)8-23-16-19-11-3-1-2-4-13(11)24-16/h1-7H,8H2,(H,18,20)(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11ClN2O3S2
Molecular Weight 378.85
AlogP 3.93
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 132.83
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 28.7-56.2
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 56.2
Rattus norvegicus
- - - - 28.7

Cross References

Resources Reference
ChEMBL CHEMBL2282875
PubChem 45467956
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