General Information of the Compound
Compound ID
CP0965082
Compound Name
4-((3-(4-(2,5-dichlorobenzyl)piperazin-1-yl)quinoxalin-2-yl)amino)benzonitrile
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Structure
Formula
C26H22Cl2N6
Molecular Weight
489.41
Canonical SMILES
N#Cc1ccc(Nc2nc3ccccc3nc2N2CCN(Cc3cc(Cl)ccc3Cl)CC2)cc1
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InChI
InChI=1S/C26H22Cl2N6/c27-20-7-10-22(28)19(15-20)17-33-11-13-34(14-12-33)26-25(30-21-8-5-18(16-29)6-9-21)31-23-3-1-2-4-24(23)32-26/h1-10,15H,11-14,17H2,(H,30,31)
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InChIKey
CIEDROOIOWMRDC-UHFFFAOYSA-N
Physicochemical Property
logP
5.87408
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
68.08
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 90039926
ChEMBL ID
CHEMBL3718420
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: PT06269, G-protein coupled receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 5530 nM
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