General Information of the Compound
Compound ID
CP0350387
Compound Name
1-[4-[8-(3-chloro-2-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethanone
    Show/Hide
Structure
Formula
C20H21ClN4O2
Molecular Weight
384.867
Canonical SMILES
CC(=O)N1CCC(CC1)c1nnc2c(Oc3cccc(Cl)c3C)cccn12
    Show/Hide
InChI
InChI=1S/C20H21ClN4O2/c1-13-16(21)5-3-6-17(13)27-18-7-4-10-25-19(22-23-20(18)25)15-8-11-24(12-9-15)14(2)26/h3-7,10,15H,8-9,11-12H2,1-2H3
    Show/Hide
InChIKey
PASMMKLMVIXHBB-UHFFFAOYSA-N
Physicochemical Property
logP
4.20932
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
59.73
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 56662870
ChEMBL ID
CHEMBL1800127
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 48240 nM
   TI
   LI
   LO
   TS