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]
Pityriasis simplex N.A. Approved [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 214.04
Logarithm of the Partition Coefficient (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) [3]
Adverse Drug Reaction (ADR)
ADR Term Variation Related DOT DOT ID REF
Apoptosis Not Available EGR1 OTCP6XGZ [4]
Apoptosis Not Available JUN OTCYBO6X [4]
Apoptosis Not Available FOS OTJBUVWS [4]
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
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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 [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Early growth response protein 1 (EGR1) OTCP6XGZ EGR1_HUMAN Drug Response [4]
Protein c-Fos (FOS) OTJBUVWS FOS_HUMAN Drug Response [4]
Transcription factor Jun (JUN) OTCYBO6X JUN_HUMAN Drug Response [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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
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 Chloroxine FDA Label
3 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
4 ADReCS-Target: target profiles for aiding drug safety research and application. Nucleic Acids Res. 2018 Jan 4;46(D1):D911-D917. doi: 10.1093/nar/gkx899.
5 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.