General Information of the Compound
Compound ID
CP0541233
Compound Name
N-(1-methylpiperidin-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
    Show/Hide
Structure
Formula
C23H28N6O2
Molecular Weight
420.517
Canonical SMILES
CN1CCC(CC1)NC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
    Show/Hide
InChI
InChI=1S/C23H28N6O2/c1-28-12-10-18(11-13-28)24-23(30)29-14-8-17(9-15-29)22-26-21(27-31-22)20-7-6-16-4-2-3-5-19(16)25-20/h2-7,17-18H,8-15H2,1H3,(H,24,30)
    Show/Hide
InChIKey
VZTIEZGYMFIPSL-UHFFFAOYSA-N
Physicochemical Property
logP
3.268
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
87.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 44628220
ChEMBL ID
CHEMBL1823856
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)  1
1
IC50 = 3400 nM
   TI
   LI
   LO
   TS