General Information of the Compound
Compound ID
CP0342277
Compound Name
4-[8-(3-chloro-2-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.2]octan-1-ol
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Structure
Formula
C21H22ClN3O2
Molecular Weight
383.879
Canonical SMILES
Cc1c(Cl)cccc1Oc1cccn2c(nnc12)C12CCC(O)(CC1)CC2
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InChI
InChI=1S/C21H22ClN3O2/c1-14-15(22)4-2-5-16(14)27-17-6-3-13-25-18(17)23-24-19(25)20-7-10-21(26,11-8-20)12-9-20/h2-6,13,26H,7-12H2,1H3
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InChIKey
BAGSDLHAZBBSOF-UHFFFAOYSA-N
Physicochemical Property
logP
4.82012
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
59.65
Hydrogen Bond Donor Count
1
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).

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PubChem ID
CID: 15953464
ChEMBL ID
CHEMBL1800134
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 = 12 nM
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