(S)-2-(N-(4-(2-ACETAMIDO-3-OXO-3-(5-OXO-5-(PHENETHYLAMINO)PENTYLAMINO)PROPYL)-2-ETHYLPHENYL)-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 HZCXELQXYUFNCN-NDEPHWFRSA-N
Smiles CCc1cc(C[C@H](NC(=O)C)C(=O)NCCCCC(=O)NCCc2ccccc2)ccc1N(C(=O)C(=O)O)c3ccccc3C(=O)O
InChI
InChI=1S/C35H40N4O8/c1-3-26-21-25(16-17-29(26)39(33(43)35(46)47)30-14-8-7-13-27(30)34(44)45)22-28(38-23(2)40)32(42)37-19-10-9-15-31(41)36-20-18-24-11-5-4-6-12-24/h4-8,11-14,16-17,21,28H,3,9-10,15,18-20,22H2,1-2H3,(H,36,41)(H,37,42)(H,38,40)(H,44,45)(H,46,47)/t28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H40N4O8
Molecular Weight 644.71
AlogP 3.71
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 17.0
Polar Surface Area 182.21
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 47.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 3388.44-3400 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 3388.44-3400 -

Cross References

Resources Reference
ChEMBL CHEMBL2235517
PubChem 76318860
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