2-((N-(4-((S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENYL)-1-CARBOXYFORMAMIDO)METHYL)BUTANOIC 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 YMFKPQJFMJWDRV-YANBTOMASA-N
Smiles CCC(CN(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O
InChI
InChI=1S/C33H43N3O12/c1-6-21(29(40)41)19-36(28(39)30(42)43)22-14-12-20(13-15-22)18-23(35-32(45)48-33(2,3)4)27(38)34-16-7-8-17-47-25-11-9-10-24(37)26(25)31(44)46-5/h9-15,21,23,37H,6-8,16-19H2,1-5H3,(H,34,38)(H,35,45)(H,40,41)(H,42,43)/t21?,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H43N3O12
Molecular Weight 673.71
AlogP 3.69
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 20.0
Polar Surface Area 218.09
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 48.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 1698.24-1700 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1698.24-1700 -

Cross References

Resources Reference
ChEMBL CHEMBL106993
PubChem 44336593
SureChEMBL SCHEMBL7259503
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