5-((S)-2-((S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-PHENYLPROPANAMIDO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)-2-(1-CARBOXYETHOXY)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 UPBOZIZTMJKSPS-HMCKCBAOSA-N
Smiles COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C)C(=O)O)c(c2)C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H47N3O13/c1-23(35(46)47)54-30-17-16-25(20-26(30)36(48)49)22-27(33(44)40-18-9-10-19-53-31-15-11-14-29(43)32(31)37(50)52-5)41-34(45)28(21-24-12-7-6-8-13-24)42-38(51)55-39(2,3)4/h6-8,11-17,20,23,27-28,43H,9-10,18-19,21-22H2,1-5H3,(H,40,44)(H,41,45)(H,42,51)(H,46,47)(H,48,49)/t23?,27-,28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H47N3O13
Molecular Weight 765.8
AlogP 4.62
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 22.0
Polar Surface Area 236.11
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 55.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 160-162.18 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 160-162.18 -

Cross References

Resources Reference
ChEMBL CHEMBL107729
PubChem 10372989
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