General Information of the Compound
Compound ID
CP0452369
Compound Name
7-bromo-2-(2-chlorophenyl)-N-methyl-3H-imidazo[4,5-c]quinolin-4-amine
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Structure
Formula
C17H12BrClN4
Molecular Weight
387.668
Canonical SMILES
CNc1nc2cc(Br)ccc2c2nc([nH]c12)-c1ccccc1Cl
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InChI
InChI=1S/C17H12BrClN4/c1-20-17-15-14(11-7-6-9(18)8-13(11)21-17)22-16(23-15)10-4-2-3-5-12(10)19/h2-8H,1H3,(H,20,21)(H,22,23)
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InChIKey
XWEKXYBDQSPVPR-UHFFFAOYSA-N
Physicochemical Property
logP
5.2357
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
53.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 71583873
SID: 163635942
ChEMBL ID
CHEMBL2348037
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 = 631 nM
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