General Information of the Compound
Compound ID
CP0512826
Compound Name
N-(2-methoxyphenyl)-4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
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Structure
Formula
C19H20N6O3
Molecular Weight
380.408
Canonical SMILES
COc1ccccc1NC(=O)N1CCC(CC1)c1nc(no1)-c1cnccn1
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InChI
InChI=1S/C19H20N6O3/c1-27-16-5-3-2-4-14(16)22-19(26)25-10-6-13(7-11-25)18-23-17(24-28-18)15-12-20-8-9-21-15/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,22,26)
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InChIKey
UYJLTRZJZATFKV-UHFFFAOYSA-N
Physicochemical Property
logP
2.9467
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
106.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 56658551
ChEMBL ID
CHEMBL1823599
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