RAC-4-(BENZO[D][1,3]DIOXOL-5-YL)-5-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3-CARBOXYLIC ACID

/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 GUTLHNWEBBMLCC-UHFFFAOYSA-N
Smiles CC1=C(C(C(=C(C)N1)C(=O)NCCCN2CCC(CC2)(c3ccccc3)c4ccccc4)c5ccc6OCOc6c5)C(=O)O
InChI
InChI=1S/C36H39N3O5/c1-24-31(33(32(35(41)42)25(2)38-24)26-14-15-29-30(22-26)44-23-43-29)34(40)37-18-9-19-39-20-16-36(17-21-39,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-15,22,33,38H,9,16-21,23H2,1-2H3,(H,37,40)(H,41,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H39N3O5
Molecular Weight 593.71
AlogP 1.37
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 100.13
Molecular species ZWITTERION
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
- - - 316.23 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 316.23 -

Cross References

Resources Reference
ChEMBL CHEMBL313251
PubChem 10579368
CONTENTS