Details of the Drug

General Information of Drug (ID: DMFZBMQ)

Drug Name

Chloroxine

Synonyms

chloroxine; 5,7-Dichloroquinolin-8-ol; 773-76-2; 5,7-Dichloro-8-hydroxyquinoline; Chlorquinol; Quixalin; Capitrol; Dichloroxin; Chloroxyquinoline; Dichloroquinolinol; Dikhloroskin; 5,7-Dichloro-8-quinolinol; Endiaron; Clofuzid; Quinolor; Dichlorohydroxyquinoline; Chlofucid; Quesyl; 5,7-Dichloroxine; 5,7-Dichlorooxine; Chlorohydroxyquinoline; 8-QUINOLINOL, 5,7-DICHLORO-; 5,7-Dichloro-8-oxyquinoline; Chloroxine [USAN]; 5,7-Dichlor-8-hydroxychinolin; C9H5Cl2NO; NSC 3904; UNII-2I8BD50I8B; CCRIS 5751; CHQ; Capitrol Cream Shampoo; EINECS 212-2

Indication

Disease Entry	ICD 11	Status	REF
Erythema	ME64.0	Approved	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

214.04

Topological Polar Surface Area (xlogp)

3.5

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

ADMET Property

Bioavailability: 89% of drug becomes completely available to its intended biological destination(s) [2]

Chemical Identifiers

Formula: C9H5Cl2NO
IUPAC Name: 5,7-dichloroquinolin-8-ol
Canonical SMILES: C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1
InChI: InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
InChIKey: WDFKMLRRRCGAKS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2722
ChEBI ID: CHEBI:59477
CAS Number: 773-76-2
DrugBank ID: DB01243
TTD ID: D02HWP
ACDINA ID: D00941

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Erythema

ICD Disease Classification

ME64.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

Molecular Expression Atlas (MEA)

MEA Detail

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Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Kyselina citronova	E00014	311	Acidulant; Antioxidant; Buffering agent; Complexing agent; Flavoring agent
Food blue 1 aluminum lake	E00512	11979396	Colorant
Glycerin	E00026	753	Antimicrobial preservative; Emollient; Flavoring agent; Humectant; Lubricant; Plasticizing agent; Solvent; Suppository base; Tonicity agent; Viscosity-controlling agent
Water	E00035	962	Solvent
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Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Chloroxine 4% solution	4%	Solution	Topical

Jump to Detail Pharmaceutical Formulation Page of This Drug

References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
3	In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.
4	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
5	Drug design and synthesis of a novel kappa opioid receptor agonist with an oxabicyclo[2.2.2]octane skeleton and its pharmacology. Bioorg Med Chem Lett. 2010 Jan 1;20(1):121-4.
6	Pharmacological profiles of opioid ligands at kappa opioid receptors. BMC Pharmacol. 2006 Jan 25;6:3.
7	Emerging drugs for irritable bowel syndrome. Expert Opin Emerg Drugs. 2006 May;11(2):293-313.
8	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
9	Nalbuphine: an autoradiographic opioid receptor binding profile in the central nervous system of an agonist/antagonist analgesic. J Pharmacol Exp Ther. 1988 Jan;244(1):391-402.
10	Peptide Kappa Opioid Receptor Ligands: Potential for Drug Development. AAPS J. 2009 June; 11(2): 312-322.
11	Wax PM, Becker CE, Curry SC: Unexpected gas casualties in Moscow: a medical toxicology perspective. Ann Emerg Med. 2003 May;41(5):700-5.
12	Molecular Mechanisms of Opioid Receptor-Dependent Signaling and Behavior. Anesthesiology. 2011 December; 115(6): 1363-1381.
13	Novel developments with selective, non-peptidic kappa-opioid receptor agonists. Expert Opin Investig Drugs. 1997 Oct;6(10):1351-68.