General Information of the Compound
Compound ID
CP0858704
Compound Name
Ethyl 4-(2-Chlorophenyl)-5-cyano-2-methyl-6-phenyl-1,4-dihydropyridine-3-carboxylate
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Structure
Formula
C22H19ClN2O2
Molecular Weight
378.859
Canonical SMILES
CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C#N)C1c1ccccc1Cl
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InChI
InChI=1S/C22H19ClN2O2/c1-3-27-22(26)20-19(16-11-7-8-12-18(16)23)17(13-24)14(2)25-21(20)15-9-5-4-6-10-15/h4-12,19,25H,3H2,1-2H3
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InChIKey
FONVSYLXWUQRJN-UHFFFAOYSA-N
Physicochemical Property
logP
4.79878
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
62.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 46914315
SID: 99378829
ChEMBL ID
CHEMBL1215482
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 = 923 nM
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