General Information of the Compound
Compound ID
CP0501560
Compound Name
N-(2-methylphenyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
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Structure
Formula
C24H23N5O2
Molecular Weight
413.481
Canonical SMILES
Cc1ccccc1NC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
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InChI
InChI=1S/C24H23N5O2/c1-16-6-2-4-8-19(16)26-24(30)29-14-12-18(13-15-29)23-27-22(28-31-23)21-11-10-17-7-3-5-9-20(17)25-21/h2-11,18H,12-15H2,1H3,(H,26,30)
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InChIKey
NIJHQYPICZPECM-UHFFFAOYSA-N
Physicochemical Property
logP
5.00472
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: 44629232
SID: 87556482
ChEMBL ID
CHEMBL1823828
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 = 510 nM
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