4-CHLORO-3-(2-(4-NITRO-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 DRQXYGFBNZSYPT-UHFFFAOYSA-N
Smiles OC(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(cccc3[nH]2)[N+](=O)[O-])c1
InChI
InChI=1S/C16H11ClN4O5S/c17-9-5-4-8(15(23)24)6-11(9)18-13(22)7-27-16-19-10-2-1-3-12(21(25)26)14(10)20-16/h1-6H,7H2,(H,18,22)(H,19,20)(H,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11ClN4O5S
Molecular Weight 406.8
AlogP 3.25
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 166.2
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 36.56-37.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 36.56
Rattus norvegicus
- - - - 37.6

Cross References

Resources Reference
ChEMBL CHEMBL2282879
PubChem 71577080
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