General Information of the Compound
Compound ID
CP0141850
Compound Name
N-(5-cyanocyclooctyl)-2-methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanamide
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Structure
Formula
C23H32F3N5O
Molecular Weight
451.537
Canonical SMILES
CC(C)(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)NC1CCCC(CCC1)C#N
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InChI
InChI=1S/C23H32F3N5O/c1-22(2,21(32)29-19-7-3-5-17(15-27)6-4-8-19)31-13-11-30(12-14-31)20-10-9-18(16-28-20)23(24,25)26/h9-10,16-17,19H,3-8,11-14H2,1-2H3,(H,29,32)
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InChIKey
DJTWBQCPSRQQDF-UHFFFAOYSA-N
Physicochemical Property
logP
3.97978
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
72.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 44418433
ChEMBL ID
CHEMBL218246
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 = 219 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 66 nM