(S,E)-2-(N-(2-(3-AMINO-3-OXOPROP-1-ENYL)-4-(2-(METHYLSULFONAMIDO)-3-OXO-3-(PENTYLAMINO)PROPYL)PHENYL)-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 FSRCMOQVSVRBJH-RPAADVPWSA-N
Smiles CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(\C=C\C(=O)N)c1)NS(=O)(=O)C
InChI
InChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32N4O9S
Molecular Weight 588.63
AlogP 1.83
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 15.0
Polar Surface Area 221.64
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 169.82-170 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 169.82-170 -

Cross References

Resources Reference
ChEMBL CHEMBL549752
PDB 588
PubChem 5287526
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