3-AMINO-2-(4-((S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENOXY)-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 MKMJHDXFAKQELV-HSTJUUNISA-N
Smiles COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(=O)N)C(=O)O)cc2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H37N3O11/c1-29(2,3)43-28(39)32-19(16-17-10-12-18(13-11-17)42-23(24(30)34)26(36)37)25(35)31-14-5-6-15-41-21-9-7-8-20(33)22(21)27(38)40-4/h7-13,19,23,33H,5-6,14-16H2,1-4H3,(H2,30,34)(H,31,35)(H,32,39)(H,36,37)/t19-,23?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H37N3O11
Molecular Weight 603.62
AlogP 2.6
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 18.0
Polar Surface Area 212.81
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 13800-13803.84 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 13800-13803.84 -

Cross References

Resources Reference
ChEMBL CHEMBL2235522
PubChem 76318861
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