RAC-METHYL 5-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-4-P-TOLYL-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE

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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 KIYGHDGSPYFSTP-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2ccc(C)cc2)C(=O)NCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C
InChI
InChI=1S/C37H43N3O3/c1-26-16-18-29(19-17-26)34-32(27(2)39-28(3)33(34)36(42)43-4)35(41)38-22-11-23-40-24-20-37(21-25-40,30-12-7-5-8-13-30)31-14-9-6-10-15-31/h5-10,12-19,34,39H,11,20-25H2,1-4H3,(H,38,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H43N3O3
Molecular Weight 577.76
AlogP 5.35
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 70.67
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 43.0

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
- - - 1.38 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1.38 -

Cross References

Resources Reference
ChEMBL CHEMBL2260365
CONTENTS