1-(3-{[2,6-DIMETHYL-5-METHYLCARBAMOYL-4-(4-NITRO-PHENYL)-1,4-DIHYDRO-PYRIDINE-3-CARBONYL]-AMINO}-PROPYL)-4-PHENYL-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER

/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 CAAOWRJNPRFDJE-UHFFFAOYSA-N
Smiles CNC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C(=O)OC)c4ccccc4)C
InChI
InChI=1S/C32H39N5O6/c1-21-26(29(38)33-3)28(23-11-13-25(14-12-23)37(41)42)27(22(2)35-21)30(39)34-17-8-18-36-19-15-32(16-20-36,31(40)43-4)24-9-6-5-7-10-24/h5-7,9-14,28,35H,8,15-20H2,1-4H3,(H,33,38)(H,34,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H39N5O6
Molecular Weight 589.68
AlogP 2.45
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 145.58
Molecular species NEUTRAL
Aromatic Rings 2.0
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
- - - 3.98 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 3.98 -

Cross References

Resources Reference
ChEMBL CHEMBL147077
PubChem 10326069
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