General Information of the Compound
Compound ID
CP0396727
Compound Name
N-(2-chlorophenyl)-4-[3-(1,5-naphthyridin-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
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Structure
Formula
C22H19ClN6O2
Molecular Weight
434.887
Canonical SMILES
Clc1ccccc1NC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ncccc2n1
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InChI
InChI=1S/C22H19ClN6O2/c23-15-4-1-2-5-16(15)26-22(30)29-12-9-14(10-13-29)21-27-20(28-31-21)19-8-7-17-18(25-19)6-3-11-24-17/h1-8,11,14H,9-10,12-13H2,(H,26,30)
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InChIKey
MWVONECBIFKQNP-UHFFFAOYSA-N
Physicochemical Property
logP
4.7447
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
97.04
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 56668923
ChEMBL ID
CHEMBL1823613
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