General Information of the Compound
Compound ID
CP0954243
Compound Name
3-(4-(phenylsulfonyl)piperazin-1-yl)-N-(pyridin-3-yl)quinoxalin-2-amine
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Structure
Formula
C23H22N6O2S
Molecular Weight
446.536
Canonical SMILES
O=S(=O)(c1ccccc1)N1CCN(c2nc3ccccc3nc2Nc2cccnc2)CC1
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InChI
InChI=1S/C23H22N6O2S/c30-32(31,19-8-2-1-3-9-19)29-15-13-28(14-16-29)23-22(25-18-7-6-12-24-17-18)26-20-10-4-5-11-21(20)27-23/h1-12,17H,13-16H2,(H,25,26)
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InChIKey
CRAUPLUIQQOCSH-UHFFFAOYSA-N
Physicochemical Property
logP
3.2793
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
91.32
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 90038375
ChEMBL ID
CHEMBL3718285
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 = 4630 nM
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