General Information of the Compound
Compound ID
CP0527388
Compound Name
N-(2-chlorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
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Structure
Formula
C20H19ClN4O2
Molecular Weight
382.851
Canonical SMILES
Clc1ccccc1NC(=O)N1CCC(CC1)c1nc(no1)-c1ccccc1
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InChI
InChI=1S/C20H19ClN4O2/c21-16-8-4-5-9-17(16)22-20(26)25-12-10-15(11-13-25)19-23-18(24-27-19)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,22,26)
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InChIKey
USVJMZQRZOSQNA-UHFFFAOYSA-N
Physicochemical Property
logP
4.8015
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
71.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 50768213
ChEMBL ID
CHEMBL1823604
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