2-HYDROXYETHYL 5-(3-(4-(METHOXYCARBONYL)-4-PHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE

/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 CDNYTLWZUIHITF-UHFFFAOYSA-N
Smiles COC(=O)C1(CCN(CCCNC(=O)C2=C(C)NC(=C(C2c3ccc(cc3)[N+](=O)[O-])C(=O)OCCO)C)CC1)c4ccccc4
InChI
InChI=1S/C33H40N4O8/c1-22-27(29(24-10-12-26(13-11-24)37(42)43)28(23(2)35-22)31(40)45-21-20-38)30(39)34-16-7-17-36-18-14-33(15-19-36,32(41)44-3)25-8-5-4-6-9-25/h4-6,8-13,29,35,38H,7,14-21H2,1-3H3,(H,34,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H40N4O8
Molecular Weight 620.69
AlogP 2.56
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 163.01
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 45.0

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
- - - 3.63 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 3.63 -

Cross References

Resources Reference
ChEMBL CHEMBL2260364
PubChem 10817661
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