(S)-2-(N-(4-(2-(ALLYLOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENYL)-1-CARBOXYFORMAMIDO)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 JTJBRKLISQICDU-DEOSSOPVSA-N
Smiles COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(C(=O)C(=O)O)c3ccccc3C(=O)O)NC(=O)OCC=C
InChI
InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H35N3O12
Molecular Weight 677.65
AlogP 3.93
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 19.0
Polar Surface Area 218.09
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 49.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 120-120.23 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 120-120.23 -

Cross References

Resources Reference
ChEMBL CHEMBL325029
PDB 418
PubChem 10305301
SureChEMBL SCHEMBL6500588
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