General Information of the Compound
Compound ID
CP0904683
Compound Name
Methyl (4R)-(2-Chloro-4-fluorophenyl)-2-(chloromethyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate
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Structure
Formula
C16H13Cl2FN2O2
Molecular Weight
355.196
Canonical SMILES
COC(=O)C1=C(CCl)NC(C)=C(C#N)[C@H]1c1ccc(F)cc1Cl
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InChI
InChI=1S/C16H13Cl2FN2O2/c1-8-11(7-20)14(10-4-3-9(19)5-12(10)18)15(16(22)23-2)13(6-17)21-8/h3-5,14,21H,6H2,1-2H3/t14-/m1/s1
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InChIKey
HXMHWKPUYLJIJN-CQSZACIVSA-N
Physicochemical Property
logP
3.62938
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
62.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 46238117
SID: 96098958
ChEMBL ID
CHEMBL1094169
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 = 41 nM
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