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Identification
NameClonitazene
Accession NumberDB01523
TypeSmall Molecule
GroupsExperimental, Illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzimidazoles
SubclassNot Available
Direct parentBenzimidazoles
Alternative parentsNitrobenzenes; Chlorobenzenes; N-substituted Imidazoles; Aryl Chlorides; Nitronic Acids; Tertiary Amines; Nitro Compounds; Organic Oxoazanium Compounds; Polyamines; Organochlorides
Substituentschlorobenzene; aryl halide; aryl chloride; n-substituted imidazole; benzene; azole; imidazole; tertiary amine; nitro compound; nitronic acid; organic oxoazanium; polyamine; organohalogen; amine; organonitrogen compound; organochloride
Classification descriptionThis compound belongs to the 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).
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 + 1.0
Blood Brain Barrier + 0.9593
Caco-2 permeable - 0.5265
P-glycoprotein substrate Substrate 0.751
P-glycoprotein inhibitor I Non-inhibitor 0.5101
P-glycoprotein inhibitor II Inhibitor 0.8068
Renal organic cation transporter Inhibitor 0.5685
CYP450 2C9 substrate Non-substrate 0.8435
CYP450 2D6 substrate Non-substrate 0.7904
CYP450 3A4 substrate Substrate 0.6059
CYP450 1A2 substrate Non-inhibitor 0.7552
CYP450 2C9 substrate Non-inhibitor 0.8396
CYP450 2D6 substrate Non-inhibitor 0.7485
CYP450 2C19 substrate Non-inhibitor 0.6154
CYP450 3A4 substrate Non-inhibitor 0.7558
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.842
Ames test AMES toxic 0.7001
Carcinogenicity Non-carcinogens 0.7208
Biodegradation Not ready biodegradable 0.9964
Rat acute toxicity 2.6223 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.8752
hERG inhibition (predictor II) Inhibitor 0.6342
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 Solubility0.0111ALOGPS
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 RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound62528
PubChem Substance46509015
ChemSpider56301
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