2,6-DIMETHYL-4-(4-NITRO-PHENYL)-1,4-DIHYDRO-PYRIDINE-3,5-DICARBOXYLIC ACID 3-METHYLAMIDE 5-{[3-(4-PHENYL-PIPERIDIN-1-YL)-PROPYL]-AMIDE}

/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 LGQDRXMJPKYZFZ-UHFFFAOYSA-N
Smiles CNC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)c4ccccc4)C
InChI
InChI=1S/C30H37N5O4/c1-20-26(29(36)31-3)28(24-10-12-25(13-11-24)35(38)39)27(21(2)33-20)30(37)32-16-7-17-34-18-14-23(15-19-34)22-8-5-4-6-9-22/h4-6,8-13,23,28,33H,7,14-19H2,1-3H3,(H,31,36)(H,32,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H37N5O4
Molecular Weight 531.65
AlogP 2.87
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 119.29
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 39.0

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
- - - 6.17 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 6.17 -

Cross References

Resources Reference
ChEMBL CHEMBL358253
PubChem 9893246
CONTENTS