General Information of the Compound
Compound ID
CP0896491
Compound Name
N-(4-bromophenyl)-3-(4-(3-chlorobenzyl)piperazin-1-yl)quinoxalin-2-amine 2,2,2-trifluoroacetic acid
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Structure
Formula
C27H24BrClF3N5O2
Molecular Weight
622.873
Canonical SMILES
Clc1cccc(CN2CCN(c3nc4ccccc4nc3Nc3ccc(Br)cc3)CC2)c1.O=C(O)C(F)(F)F
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InChI
InChI=1S/C25H23BrClN5.C2HF3O2/c26-19-8-10-21(11-9-19)28-24-25(30-23-7-2-1-6-22(23)29-24)32-14-12-31(13-15-32)17-18-4-3-5-20(27)16-18;3-2(4,5)1(6)7/h1-11,16H,12-15,17H2,(H,28,29);(H,6,7)
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InChIKey
OFOHEGRIMYYLPS-UHFFFAOYSA-N
Physicochemical Property
logP
6.7448
Rotatable Bonds
5
Heavy Atom Count
39
Polar Areas
81.59
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
39

"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: 127024649
ChEMBL ID
CHEMBL3718723
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 = 3030 nM
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