General Information of the Compound
Compound ID
CP0503141
Compound Name
N-(2-methoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
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Structure
Formula
C22H24N4O3
Molecular Weight
392.459
Canonical SMILES
COc1ccccc1NC(=O)N1CCC(CC1)c1nc(no1)-c1ccccc1C
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InChI
InChI=1S/C22H24N4O3/c1-15-7-3-4-8-17(15)20-24-21(29-25-20)16-11-13-26(14-12-16)22(27)23-18-9-5-6-10-19(18)28-2/h3-10,16H,11-14H2,1-2H3,(H,23,27)
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InChIKey
GTZCCRIVLLYYIP-UHFFFAOYSA-N
Physicochemical Property
logP
4.46512
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
80.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 56679102
ChEMBL ID
CHEMBL1823593
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 > 2500 nM
   TI
   LI
   LO
   TS