General Information of the Compound
Compound ID
CP0501558
Compound Name
N-(2-chlorophenyl)-4-(3-quinoxalin-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)-c1cnc2ccccc2n1
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InChI
InChI=1S/C22H19ClN6O2/c23-15-5-1-2-6-16(15)26-22(30)29-11-9-14(10-12-29)21-27-20(28-31-21)19-13-24-17-7-3-4-8-18(17)25-19/h1-8,13-14H,9-12H2,(H,26,30)
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InChIKey
DKAMVCYHAYUGFT-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: 56672402
ChEMBL ID
CHEMBL1823612
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 = 1100 nM
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