General Information of the Compound
Compound ID
CP0524660
Compound Name
7-bromo-2-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinoline
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Structure
Formula
C17H9BrF3N3
Molecular Weight
392.178
Canonical SMILES
FC(F)(F)c1ccccc1-c1nc2c(cnc3cc(Br)ccc23)[nH]1
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InChI
InChI=1S/C17H9BrF3N3/c18-9-5-6-11-13(7-9)22-8-14-15(11)24-16(23-14)10-3-1-2-4-12(10)17(19,20)21/h1-8H,(H,23,24)
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InChIKey
DOVLUGWQSZRDMS-UHFFFAOYSA-N
Physicochemical Property
logP
5.5594
Rotatable Bonds
1
Heavy Atom Count
24
Polar Areas
41.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
24

"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: 57396016
ChEMBL ID
CHEMBL1934800
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1000 nM
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