2-(N-(4-((2S)-2-ACETAMIDO-3-(5-(1-AMINO-1-OXO-3-PHENYLPROPAN-2-YLAMINO)-5-OXOPENTYLAMINO)-3-OXOPROPYL)-2-ETHYLPHENYL)-1-CARBOXYFORMAMIDO)BENZOIC ACID

/static/temp/default.svg Search structure
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 OUSQUOSIODLPFL-CPRJBALCSA-N
Smiles CCc1cc(C[C@H](NC(=O)C)C(=O)NCCCCC(=O)NC(Cc2ccccc2)C(=O)N)ccc1N(C(=O)C(=O)O)c3ccccc3C(=O)O
InChI
InChI=1S/C36H41N5O9/c1-3-25-19-24(16-17-29(25)41(34(46)36(49)50)30-14-8-7-13-26(30)35(47)48)21-28(39-22(2)42)33(45)38-18-10-9-15-31(43)40-27(32(37)44)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H2,37,44)(H,38,45)(H,39,42)(H,40,43)(H,47,48)(H,49,50)/t27?,28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H41N5O9
Molecular Weight 687.74
AlogP 2.7
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 18.0
Polar Surface Area 225.3
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 50.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 1288.25-1300 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1288.25-1300 -

Cross References

Resources Reference
ChEMBL CHEMBL2235518
PubChem 76333370
CONTENTS