General Information of the Compound
Compound ID
CP0902451
Compound Name
Methyl 4-(2-Chlorophenyl)-5-cyano-2-ethyl-1,4-dihydro-6-methylpyridine-3-carboxylate
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Structure
Formula
C17H17ClN2O2
Molecular Weight
316.788
Canonical SMILES
CCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
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InChI
InChI=1S/C17H17ClN2O2/c1-4-14-16(17(21)22-3)15(12(9-19)10(2)20-14)11-7-5-6-8-13(11)18/h5-8,15,20H,4H2,1-3H3
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InChIKey
WGYWGUJYBDLPRA-UHFFFAOYSA-N
Physicochemical Property
logP
3.66148
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
62.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 46914310
SID: 99378824
ChEMBL ID
CHEMBL1215405
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01154, Mineralocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000148 Huh-7 Homo sapiens (Human)  1
1
IC50 = 232 nM
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