General Information of the Compound
Compound ID
CP0224911
Compound Name
6-(4-(2-(1-acetylpiperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1-methyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile
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Structure
Formula
C24H24F3N5O2
Molecular Weight
471.483
Canonical SMILES
CC(=O)N1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
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InChI
InChI=1S/C24H24F3N5O2/c1-15(33)32-8-5-16(6-9-32)7-10-34-22-4-3-17(11-18(22)24(25,26)27)19-12-21-23(20(13-28)30-19)29-14-31(21)2/h3-4,11-12,14,16H,5-10H2,1-2H3
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InChIKey
SZBLJWDYHMNXDI-UHFFFAOYSA-N
Physicochemical Property
logP
4.55318
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
84.04
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 53322116
ChEMBL ID
CHEMBL1669281
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: PT01006, Cathepsin S
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000147 JY Homo sapiens (Human)  1
1
IC50 = 235 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 13 nM