General Information of the Compound
Compound ID
CP0461622
Compound Name
7-bromo-2-(2-bromophenyl)-3H-imidazo[4,5-c]quinoline
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Structure
Formula
C16H9Br2N3
Molecular Weight
403.077
Canonical SMILES
Brc1ccc2c3nc([nH]c3cnc2c1)-c1ccccc1Br
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InChI
InChI=1S/C16H9Br2N3/c17-9-5-6-11-13(7-9)19-8-14-15(11)21-16(20-14)10-3-1-2-4-12(10)18/h1-8H,(H,20,21)
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InChIKey
FYLUTUANTXBKKH-UHFFFAOYSA-N
Physicochemical Property
logP
5.3031
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
41.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 57390737
ChEMBL ID
CHEMBL1934797
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 = 506 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 506 nM
   TI
   LI
   LO
   TS