4-(2-(2-(4-(3,5-BIS(ETHOXYCARBONYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDIN-4-YL)PHENOXY)ACETYL)HYDRAZINYL)-4-OXOBUTANOIC 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 OFFLBQOWTBOQJK-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)NNC(=O)CCC(=O)O)cc2)C(=O)OCC)C
InChI
InChI=1S/C25H31N3O9/c1-5-35-24(33)21-14(3)26-15(4)22(25(34)36-6-2)23(21)16-7-9-17(10-8-16)37-13-19(30)28-27-18(29)11-12-20(31)32/h7-10,23,26H,5-6,11-13H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H31N3O9
Molecular Weight 517.53
AlogP 0.63
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 169.36
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 37.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 34.85-57.78

Cross References

Resources Reference
ChEMBL CHEMBL2282848
PubChem 76323621
CONTENTS