General Information of the Compound
Compound ID
CP0466139
Compound Name
N-(4-chlorophenyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
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Structure
Formula
C23H20ClN5O2
Molecular Weight
433.899
Canonical SMILES
Clc1ccc(NC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)cc1
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InChI
InChI=1S/C23H20ClN5O2/c24-17-6-8-18(9-7-17)25-23(30)29-13-11-16(12-14-29)22-27-21(28-31-22)20-10-5-15-3-1-2-4-19(15)26-20/h1-10,16H,11-14H2,(H,25,30)
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InChIKey
PWEPGGYALHELNW-UHFFFAOYSA-N
Physicochemical Property
logP
5.3497
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
84.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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).

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PubChem ID
CID: 44629155
SID: 87556394
ChEMBL ID
CHEMBL1823830
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 = 470 nM
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