ETHYL 5-(3-(4-(METHOXYCARBONYL)-4-PHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE

/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 UAYSNOPJKNCJLB-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C(=O)OC)c4ccccc4)C
InChI
InChI=1S/C33H40N4O7/c1-5-44-31(39)28-23(3)35-22(2)27(29(28)24-12-14-26(15-13-24)37(41)42)30(38)34-18-9-19-36-20-16-33(17-21-36,32(40)43-4)25-10-7-6-8-11-25/h6-8,10-15,29,35H,5,9,16-21H2,1-4H3,(H,34,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H40N4O7
Molecular Weight 604.69
AlogP 3.45
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 142.79
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - 3.72 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 3.72 -

Cross References

Resources Reference
ChEMBL CHEMBL2260363
PubChem 10555618
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