General Information of the Compound
Compound ID
CP0099682
Compound Name
AS-229
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Synonyms
5,7-Dichlor-8-hydroxychinolin
5,7-Dichloro-8-hydroxyquinoline
5,7-Dichloro-8-oxyquinoline
5,7-Dichloro-8-quinolinol
5,7-Dichlorooxine
5,7-Dichloroquinolin-8-ol
5,7-Dichloroxine
773-76-2
8-QUINOLINOL, 5,7-DICHLORO-
C9H5Cl2NO
CCRIS 5751
CHLOROXINE
CHQ
Capitrol
Capitrol Cream Shampoo
Chlofucid
Chlorohydroxyquinoline
Chloroxine [USAN]
Chloroxyquinoline
Chlorquinol
Clofuzid
Dichlorohydroxyquinoline
Dichloroquinolinol
Dichloroxin
Dikhloroskin
EINECS 212-2
Endiaron
NSC 3904
Quesyl
Quinolor
Quixalin
UNII-2I8BD50I8B
chloroxine
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Structure
Formula
C9H5Cl2NO
Molecular Weight
214.051
Canonical SMILES
Oc1c(Cl)cc(Cl)c2cccnc12
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InChI
InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
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InChIKey
WDFKMLRRRCGAKS-UHFFFAOYSA-N
CAS
773-76-2
Physicochemical Property
logP
3.2472
Rotatable Bonds
0
Heavy Atom Count
13
Polar Areas
33.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
13

"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: 2722
SID: 15463705
ChEMBL ID
CHEMBL1200596
DrugBank ID
DB01243
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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 20596.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000514 DPX2
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 39800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( CHLOROXINE )
Drug Name CHLOROXINE
Indication
Erythema
Approved
Target(s)
Opioid receptor kappa (OPRK1)
 Target Info 
Inhibitor