2-(4-{(S)-2-TERT-BUTOXYCARBONYLAMINO-3-[4-(OXALYL-AMINO)-PHENYL]-PROPIONYLAMINO}-BUTOXY)-6-HYDROXY-BENZOIC ACID METHYL ESTER

/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 QYVDEYRBQUXSCR-IBGZPJMESA-N
Smiles COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C28H35N3O10/c1-28(2,3)41-27(38)31-19(16-17-10-12-18(13-11-17)30-24(34)25(35)36)23(33)29-14-5-6-15-40-21-9-7-8-20(32)22(21)26(37)39-4/h7-13,19,32H,5-6,14-16H2,1-4H3,(H,29,33)(H,30,34)(H,31,38)(H,35,36)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H35N3O10
Molecular Weight 573.59
AlogP 2.83
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 16.0
Polar Surface Area 189.58
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
- - - 8800-8912.51 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 8800-8912.51 -

Cross References

Resources Reference
ChEMBL CHEMBL126613
PubChem 23646560
SureChEMBL SCHEMBL7254496
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