General Information of the Compound
Compound ID
CP0954240
Compound Name
(2-bromo-5-methoxyphenyl)(4-(3-(cyclopropylamino)quinoxalin-2-yl)piperazin-1-yl)methanone 2,2,2-trifluoroacetic acid
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Structure
Formula
C25H25BrF3N5O4
Molecular Weight
596.404
Canonical SMILES
COc1ccc(Br)c(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
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InChI
InChI=1S/C23H24BrN5O2.C2HF3O2/c1-31-16-8-9-18(24)17(14-16)23(30)29-12-10-28(11-13-29)22-21(25-15-6-7-15)26-19-4-2-3-5-20(19)27-22;3-2(4,5)1(6)7/h2-5,8-9,14-15H,6-7,10-13H2,1H3,(H,25,26);(H,6,7)
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InChIKey
IOPYJEHMIFLEPH-UHFFFAOYSA-N
Physicochemical Property
logP
4.5709
Rotatable Bonds
5
Heavy Atom Count
38
Polar Areas
107.89
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 127024392
ChEMBL ID
CHEMBL3715237
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 = 7550 nM
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