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

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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 OZQHHXAYNRRVBN-UHFFFAOYSA-N
Smiles CC1=C(C(C(=C(C)N1)C(=O)NCCCN2CCC(CC2)(c3ccccc3)c4ccccc4)c5ccc(cc5)[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C35H39N5O4/c1-24-30(33(36)41)32(26-14-16-29(17-15-26)40(43)44)31(25(2)38-24)34(42)37-20-9-21-39-22-18-35(19-23-39,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-17,32,38H,9,18-23H2,1-2H3,(H2,36,41)(H,37,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H39N5O4
Molecular Weight 593.72
AlogP 3.91
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 133.28
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 44.0

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
- - - 1-20.89 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1-20.89 -

Cross References

Resources Reference
ChEMBL CHEMBL279436
PubChem 9894818
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