General Information of the Compound
Compound ID
CP0534023
Compound Name
N-(2-methoxyphenyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
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Structure
Formula
C24H23N5O3
Molecular Weight
429.48
Canonical SMILES
COc1ccccc1NC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
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InChI
InChI=1S/C24H23N5O3/c1-31-21-9-5-4-8-19(21)26-24(30)29-14-12-17(13-15-29)23-27-22(28-32-23)20-11-10-16-6-2-3-7-18(16)25-20/h2-11,17H,12-15H2,1H3,(H,26,30)
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InChIKey
VTAUALAGSKPTHG-UHFFFAOYSA-N
Physicochemical Property
logP
4.7049
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
93.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 56658549
ChEMBL ID
CHEMBL1823579
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 = 180 nM
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