(E)-2-(N-(2-(3-AMINO-3-OXOPROP-1-ENYL)PHENYL)-2-OXOPROPANAMIDO)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 FUENBKOULKYZGM-ZHACJKMWSA-N
Smiles CC(=O)C(=O)N(c1ccccc1\C=C\C(=O)N)c2ccccc2C(=O)O
InChI
InChI=1S/C19H16N2O5/c1-12(22)18(24)21(16-9-5-3-7-14(16)19(25)26)15-8-4-2-6-13(15)10-11-17(20)23/h2-11H,1H3,(H2,20,23)(H,25,26)/b11-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16N2O5
Molecular Weight 352.34
AlogP 1.71
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 117.77
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 10964.78-11000 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 10964.78-11000 -

Cross References

Resources Reference
ChEMBL CHEMBL2235927
PubChem 76329745
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