DIETHYL 4-(N'-(BENZOYL)-2-PHENOXYACETOHYDRAZIDE)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE

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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 QMJJSPFKPVJFJG-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)NNC(=O)c3ccccc3)cc2)C(=O)OCC)C
InChI
InChI=1S/C28H31N3O7/c1-5-36-27(34)23-17(3)29-18(4)24(28(35)37-6-2)25(23)19-12-14-21(15-13-19)38-16-22(32)30-31-26(33)20-10-8-7-9-11-20/h7-15,25,29H,5-6,16H2,1-4H3,(H,30,32)(H,31,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H31N3O7
Molecular Weight 521.56
AlogP 2.45
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 132.06
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 9.1-44.91

Cross References

Resources Reference
ChEMBL CHEMBL2282853
PubChem 76323623
CONTENTS