2,6-DIMETHYL-4-(4-NITRO-PHENYL)-1,4-DIHYDRO-PYRIDINE-3,5-DICARBOXYLIC ACID 3-DIMETHYLAMIDE 5-{[3-(4,4-DIPHENYL-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 SNLNBLRAKFOCGE-UHFFFAOYSA-N
Smiles CN(C)C(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C
InChI
InChI=1S/C37H43N5O4/c1-26-32(34(28-16-18-31(19-17-28)42(45)46)33(27(2)39-26)36(44)40(3)4)35(43)38-22-11-23-41-24-20-37(21-25-41,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-19,34,39H,11,20-25H2,1-4H3,(H,38,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H43N5O4
Molecular Weight 621.77
AlogP 4.32
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 110.5
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 46.0

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
- - - 58.88 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 58.88 -

Cross References

Resources Reference
ChEMBL CHEMBL315392
PubChem 10508132
CONTENTS