RAC-5-CYANO-N-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXAMIDE

/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 JAXIKFIDJJLTAT-UHFFFAOYSA-N
Smiles CC1=C(C#N)C(C(=C(C)N1)C(=O)NCCCN2CCC(CC2)(c3ccccc3)c4ccccc4)c5ccc(cc5)[N+](=O)[O-]
InChI
InChI=1S/C35H37N5O3/c1-25-31(24-36)33(27-14-16-30(17-15-27)40(42)43)32(26(2)38-25)34(41)37-20-9-21-39-22-18-35(19-23-39,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33,38H,9,18-23H2,1-2H3,(H,37,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H37N5O3
Molecular Weight 575.7
AlogP 4.78
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 113.97
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
- - - 56.23 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 56.23 -

Cross References

Resources Reference
ChEMBL CHEMBL327775
PubChem 10626982
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