General Information of the Compound
Compound ID
CP0396738
Compound Name
N-(1-acetylpiperidin-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
    Show/Hide
Structure
Formula
C24H28N6O3
Molecular Weight
448.527
Canonical SMILES
CC(=O)N1CCC(CC1)NC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
    Show/Hide
InChI
InChI=1S/C24H28N6O3/c1-16(31)29-14-10-19(11-15-29)25-24(32)30-12-8-18(9-13-30)23-27-22(28-33-23)21-7-6-17-4-2-3-5-20(17)26-21/h2-7,18-19H,8-15H2,1H3,(H,25,32)
    Show/Hide
InChIKey
RPVKKSGGRLMPCY-UHFFFAOYSA-N
Physicochemical Property
logP
3.1847
Rotatable Bonds
3
Heavy Atom Count
33
Polar Areas
104.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 56672547
ChEMBL ID
CHEMBL1823857
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: PT04361, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  2
1
IC50 = 1300 nM
   TI
   LI
   LO
   TS
2
IC50 = 2300 nM
   TI
   LI
   LO
   TS