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Identification
NameClonitazene
Accession NumberDB01523
TypeSmall Molecule
GroupsExperimental, Illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number3861-76-5
WeightAverage: 386.875
Monoisotopic: 386.150953707
Chemical FormulaC20H23ClN4O2
InChI KeyGPZLDQAEBHTMPG-UHFFFAOYSA-N
InChI
InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3
IUPAC Name
(2-{2-[(4-chlorophenyl)methyl]-5-nitro-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine
SMILES
CCN(CC)CCN1C(CC2=CC=C(Cl)C=C2)=NC2=C1C=CC(=C2)[N+]([O-])=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Halobenzene
  • Chlorobenzene
  • Benzenoid
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Organic nitro compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organic nitrite
  • C-nitro compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Hydrocarbon derivative
  • Organic salt
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Organic zwitterion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9593
Caco-2 permeable-0.5265
P-glycoprotein substrateSubstrate0.751
P-glycoprotein inhibitor INon-inhibitor0.5101
P-glycoprotein inhibitor IIInhibitor0.8068
Renal organic cation transporterInhibitor0.5685
CYP450 2C9 substrateNon-substrate0.8435
CYP450 2D6 substrateNon-substrate0.7904
CYP450 3A4 substrateSubstrate0.6059
CYP450 1A2 substrateNon-inhibitor0.7552
CYP450 2C9 substrateNon-inhibitor0.8396
CYP450 2D6 substrateNon-inhibitor0.7485
CYP450 2C19 substrateNon-inhibitor0.6154
CYP450 3A4 substrateNon-inhibitor0.7558
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.842
Ames testAMES toxic0.7001
CarcinogenicityNon-carcinogens0.7208
BiodegradationNot ready biodegradable0.9964
Rat acute toxicity2.6223 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.8752
hERG inhibition (predictor II)Inhibitor0.6342
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point75.5 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.0111 mg/mLALOGPS
logP4.95ALOGPS
logP4.72ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)9.63ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.88 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity108.67 m3·mol-1ChemAxon
Polarizability41.85 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on July 31, 2007 07:10 / Updated on September 16, 2013 17:14