General Information of the Compound
Compound ID
CP0173347
Compound Name
34-(4-((5-cyanopyridin-2-yloxy)methyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl)bicyclo[2.2.2]octane-1-carboxamide
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Structure
Formula
C22H28N4O3
Molecular Weight
396.491
Canonical SMILES
CC1(C)C(COc2ccc(cn2)C#N)CN(C1=O)C12CCC(CC1)(CC2)C(N)=O
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InChI
InChI=1S/C22H28N4O3/c1-20(2)16(14-29-17-4-3-15(11-23)12-25-17)13-26(19(20)28)22-8-5-21(6-9-22,7-10-22)18(24)27/h3-4,12,16H,5-10,13-14H2,1-2H3,(H2,24,27)
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InChIKey
RIECCHAKVDPPHN-UHFFFAOYSA-N
Physicochemical Property
logP
2.39498
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
109.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 44419304
ChEMBL ID
CHEMBL218569
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 = 500 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 15 nM