General Information of the Compound
Compound ID
CP0848965
Compound Name
N-cyclopropyl-3-(4-(2,5-dichlorobenzyl)piperazin-1-yl)-5,7-dimethylquinoxalin-2-amine
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Structure
Formula
C24H27Cl2N5
Molecular Weight
456.421
Canonical SMILES
Cc1cc(C)c2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(NC3CC3)nc2c1
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InChI
InChI=1S/C24H27Cl2N5/c1-15-11-16(2)22-21(12-15)28-23(27-19-4-5-19)24(29-22)31-9-7-30(8-10-31)14-17-13-18(25)3-6-20(17)26/h3,6,11-13,19H,4-5,7-10,14H2,1-2H3,(H,27,28)
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InChIKey
YVPLTXSJBGZFNU-UHFFFAOYSA-N
Physicochemical Property
logP
5.44994
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
44.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 118308635
ChEMBL ID
CHEMBL3716271
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 = 5310 nM
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