General Information of the Compound
Compound ID
CP0480452
Compound Name
3-(4-(ethoxymethyl)bicyclo[2.2.2]octan-1-yl)-4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole
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Structure
Formula
C21H26F3N3O
Molecular Weight
393.453
Canonical SMILES
CCOCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
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InChI
InChI=1S/C21H26F3N3O/c1-3-28-14-19-8-11-20(12-9-19,13-10-19)18-26-25-17(27(18)2)15-6-4-5-7-16(15)21(22,23)24/h4-7H,3,8-14H2,1-2H3
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InChIKey
QAWPXQQBJVQBKE-UHFFFAOYSA-N
Physicochemical Property
logP
5.1294
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
39.94
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 54580210
ChEMBL ID
CHEMBL1761141
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: PT01109, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2 nM
   TI
   LI
   LO
   TS
Protein ID: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 4 nM
   TI
   LI
   LO
   TS
Protein ID: PT01108, 11-beta-hydroxysteroid dehydrogenase type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 4000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01111, 11-beta-hydroxysteroid dehydrogenase type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 4000 nM
   TI
   LI
   LO
   TS