General Information of the Compound
Compound ID
CP0505493
Compound Name
4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
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Structure
Formula
C24H20F3N5O2
Molecular Weight
467.451
Canonical SMILES
FC(F)(F)c1ccccc1NC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
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InChI
InChI=1S/C24H20F3N5O2/c25-24(26,27)17-6-2-4-8-19(17)29-23(33)32-13-11-16(12-14-32)22-30-21(31-34-22)20-10-9-15-5-1-3-7-18(15)28-20/h1-10,16H,11-14H2,(H,29,33)
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InChIKey
OUSXEGQSWKXYRY-UHFFFAOYSA-N
Physicochemical Property
logP
5.7151
Rotatable Bonds
3
Heavy Atom Count
34
Polar Areas
84.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 56682552
ChEMBL ID
CHEMBL1823831
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 = 340 nM
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