RAC-METHYL 5-(4-(4,4-DIPHENYLPIPERIDIN-1-YL)BUTYLCARBAMOYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE

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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 QLEBWGUVVZDUGF-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C
InChI
InChI=1S/C37H42N4O5/c1-26-32(34(33(27(2)39-26)36(43)46-3)28-16-18-31(19-17-28)41(44)45)35(42)38-22-10-11-23-40-24-20-37(21-25-40,29-12-6-4-7-13-29)30-14-8-5-9-15-30/h4-9,12-19,34,39H,10-11,20-25H2,1-3H3,(H,38,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H42N4O5
Molecular Weight 622.75
AlogP 5.34
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 116.49
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
- - - 14.79 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 14.79 -

Cross References

Resources Reference
ChEMBL CHEMBL2260147
PubChem 10793963
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