2-(4-((S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENOXY)-3-(CYCLOPROPYLAMINO)-3-OXOPROPANOIC 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 DMGOTRJCWDJSQX-CHQVSRGASA-N
Smiles COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(=O)O)C(=O)NC3CC3)cc2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H41N3O11/c1-32(2,3)46-31(42)35-22(18-19-10-14-21(15-11-19)45-26(29(39)40)28(38)34-20-12-13-20)27(37)33-16-5-6-17-44-24-9-7-8-23(36)25(24)30(41)43-4/h7-11,14-15,20,22,26,36H,5-6,12-13,16-18H2,1-4H3,(H,33,37)(H,34,38)(H,35,42)(H,39,40)/t22-,26?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H41N3O11
Molecular Weight 643.68
AlogP 3.3
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 19.0
Polar Surface Area 198.81
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 46.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 8400-8511.38 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 8400-8511.38 -

Cross References

Resources Reference
ChEMBL CHEMBL590236
PubChem 9809625
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