2-(N-(4-((S)-2-ACETAMIDO-3-((R)-1-CARBOXY-3-(METHYLTHIO)PROPYLAMINO)-3-OXOPROPYL)-2-ETHYLPHENYL)-1-CARBOXYFORMAMIDO)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 NETUISBIVSBETI-UXHICEINSA-N
Smiles CCc1cc(C[C@H](NC(=O)C)C(=O)N[C@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c2ccccc2C(=O)O
InChI
InChI=1S/C27H31N3O9S/c1-4-17-13-16(14-20(28-15(2)31)23(32)29-19(26(36)37)11-12-40-3)9-10-21(17)30(24(33)27(38)39)22-8-6-5-7-18(22)25(34)35/h5-10,13,19-20H,4,11-12,14H2,1-3H3,(H,28,31)(H,29,32)(H,34,35)(H,36,37)(H,38,39)/t19-,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H31N3O9S
Molecular Weight 573.61
AlogP 2.02
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 215.71
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 1700-1737.8 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1700-1737.8 -

Cross References

Resources Reference
ChEMBL CHEMBL2235519
PubChem 76329706
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