5-(3-(4-(METHOXYCARBONYL)-4-PHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-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 YSNYWXWAQFVCJP-UHFFFAOYSA-N
Smiles COC(=O)C1(CCN(CCCNC(=O)C2=C(C)NC(=C(C2c3ccc(cc3)[N+](=O)[O-])C(=O)O)C)CC1)c4ccccc4
InChI
InChI=1S/C31H36N4O7/c1-20-25(27(26(29(37)38)21(2)33-20)22-10-12-24(13-11-22)35(40)41)28(36)32-16-7-17-34-18-14-31(15-19-34,30(39)42-3)23-8-5-4-6-9-23/h4-6,8-13,27,33H,7,14-19H2,1-3H3,(H,32,36)(H,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H36N4O7
Molecular Weight 576.64
AlogP -0.16
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 153.78
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 42.0

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
- - - 58.88 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 58.88 -

Cross References

Resources Reference
ChEMBL CHEMBL151668
PubChem 10769499
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