DIETHYL 4-(4-CHLOROPHENYL)-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 TXVRICWGWBIUAG-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2ccc(Cl)cc2)C(=O)OCC)C
InChI
InChI=1S/C19H22ClNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-7-9-14(20)10-8-13/h7-10,17,21H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22ClNO4
Molecular Weight 363.84
AlogP 3.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 64.63
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 16000 - - 47
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 16000-268000 - - 47

Cross References

Resources Reference
ChEMBL CHEMBL1825006
PubChem 285815
SureChEMBL SCHEMBL3030945
ZINC ZINC00640421
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