General Information of the Compound
Compound ID
CP0045208
Compound Name
4-(2-methyl-2-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)propanamido)bicyclo[2.2.2]octane-1-carboxamide
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Structure
Formula
C23H32F3N5O2
Molecular Weight
467.536
Canonical SMILES
CC(C)(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)NC12CCC(CC1)(CC2)C(N)=O
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InChI
InChI=1S/C23H32F3N5O2/c1-20(2,19(33)29-22-8-5-21(6-9-22,7-10-22)18(27)32)31-13-11-30(12-14-31)17-4-3-16(15-28-17)23(24,25)26/h3-4,15H,5-14H2,1-2H3,(H2,27,32)(H,29,33)
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InChIKey
ZJEWQOHEBJRFFN-UHFFFAOYSA-N
Physicochemical Property
logP
2.6955
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
91.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 44418456
ChEMBL ID
CHEMBL218247
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 = 442 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 22.91 nM
2 IC50 = 23 nM