(S)-2-(N-(4-(2-ACETAMIDO-3-(4-METHOXYBENZYLAMINO)-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 BDYPBMLRCYCFPU-DEOSSOPVSA-N
Smiles CCc1cc(C[C@H](NC(=O)C)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)O)c3ccccc3C(=O)O
InChI
InChI=1S/C30H31N3O8/c1-4-21-15-20(16-24(32-18(2)34)27(35)31-17-19-9-12-22(41-3)13-10-19)11-14-25(21)33(28(36)30(39)40)26-8-6-5-7-23(26)29(37)38/h5-15,24H,4,16-17H2,1-3H3,(H,31,35)(H,32,34)(H,37,38)(H,39,40)/t24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H31N3O8
Molecular Weight 561.58
AlogP 3.29
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 162.34
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 4700-4786.3 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 4700-4786.3 -

Cross References

Resources Reference
ChEMBL CHEMBL2235521
PubChem 76315206
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