RAC-METHYL 4-(BENZO[D][1,3]DIOXOL-5-YL)-5-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-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 RRQLLDOTYWTHRZ-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2ccc3OCOc3c2)C(=O)NCCCN4CCC(CC4)(c5ccccc5)c6ccccc6)C
InChI
InChI=1S/C37H41N3O5/c1-25-32(34(33(26(2)39-25)36(42)43-3)27-15-16-30-31(23-27)45-24-44-30)35(41)38-19-10-20-40-21-17-37(18-22-40,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-16,23,34,39H,10,17-22,24H2,1-3H3,(H,38,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H41N3O5
Molecular Weight 607.74
AlogP 4.63
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 89.13
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 45.0

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
- - - 1.12 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1.12 -

Cross References

Resources Reference
ChEMBL CHEMBL2260366
CONTENTS