General Information of the Compound
Compound ID
CP0513273
Compound Name
7-bromo-2-(2-chlorophenyl)-3,5-dihydroimidazo[4,5-c]quinoline-4-thione
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Structure
Formula
C16H9BrClN3S
Molecular Weight
390.693
Canonical SMILES
Clc1ccccc1-c1nc2c([nH]1)c(=S)[nH]c1cc(Br)ccc21
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InChI
InChI=1S/C16H9BrClN3S/c17-8-5-6-10-12(7-8)19-16(22)14-13(10)20-15(21-14)9-3-1-2-4-11(9)18/h1-7H,(H,19,22)(H,20,21)
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InChIKey
MTNKABNXGMLEGU-UHFFFAOYSA-N
Physicochemical Property
logP
5.85659
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
44.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 71583877
SID: 163635946
ChEMBL ID
CHEMBL2348039
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 = 83 nM
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