General Information of the Compound
Compound ID
CP0858703
Compound Name
Methyl 4-(2-Chlorophenyl)-5-cyano-1,4-dihydro-2,6-dimethylpyridine-3-carboxylate
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Structure
Formula
C16H15ClN2O2
Molecular Weight
302.761
Canonical SMILES
COC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccccc1Cl
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InChI
InChI=1S/C16H15ClN2O2/c1-9-12(8-18)15(11-6-4-5-7-13(11)17)14(10(2)19-9)16(20)21-3/h4-7,15,19H,1-3H3
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InChIKey
SHQNSZSAVUDQKH-UHFFFAOYSA-N
Physicochemical Property
logP
3.27138
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
62.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 20248265
SID: 99378823
ChEMBL ID
CHEMBL1215404
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 = 594 nM
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