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Identification
NameDequadin
Accession NumberDB04209  (EXPT01162)
TypeSmall Molecule
GroupsExperimental
Description

A topical bacteriostat that is available as various salts. It is used in wound dressings and mouth infections and may also have antifungal action, but may cause skin ulceration. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 456.6654
Monoisotopic: 456.3252973
Chemical FormulaC30H40N4
InChI KeyPCSWXVJAIHCTMO-UHFFFAOYSA-P
InChI
InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2
IUPAC Name
4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium
SMILES
CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]1=C(C)C=C(N)C2=C1C=CC=C2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassQuinolines and Derivatives
SubclassAminoquinolines and Derivatives
Direct parentAminoquinolines and Derivatives
Alternative parentsAminopyridines and Derivatives; Pyridinium Derivatives; Primary Aromatic Amines; Benzene and Substituted Derivatives; Polyamines
Substituentsaminopyridine; benzene; pyridinium; primary aromatic amine; pyridine; polyamine; primary amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.5208
Blood Brain Barrier + 0.924
Caco-2 permeable + 0.5756
P-glycoprotein substrate Substrate 0.6725
P-glycoprotein inhibitor I Non-inhibitor 0.7203
P-glycoprotein inhibitor II Inhibitor 0.7281
Renal organic cation transporter Inhibitor 0.6769
CYP450 2C9 substrate Non-substrate 0.8745
CYP450 2D6 substrate Non-substrate 0.5072
CYP450 3A4 substrate Non-substrate 0.5434
CYP450 1A2 substrate Non-inhibitor 0.6703
CYP450 2C9 substrate Non-inhibitor 0.9119
CYP450 2D6 substrate Inhibitor 0.8931
CYP450 2C19 substrate Non-inhibitor 0.9026
CYP450 3A4 substrate Inhibitor 0.6677
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5512
Ames test AMES toxic 0.5875
Carcinogenicity Non-carcinogens 0.9063
Biodegradation Not ready biodegradable 0.9969
Rat acute toxicity 2.6736 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.823
hERG inhibition (predictor II) Inhibitor 0.9123
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.77e-07ALOGPS
logP0.16ALOGPS
logP-3.6ChemAxon
logS-9ALOGPS
pKa (Strongest Basic)-0.34ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area59.8 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity147 m3·mol-1ChemAxon
Polarizability56.76 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound2993
PubChem Substance46507206
IUPHAR2313
Guide to Pharmacology2313
HETDEQ
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Acriflavine resistance protein B

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Acriflavine resistance protein B P31224 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. HTH-type transcriptional regulator QacR

Kind: protein

Organism: Staphylococcus haemolyticus

Pharmacological action: unknown

Components

Name UniProt ID Details
HTH-type transcriptional regulator QacR P0A0N5 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23