Clonitazene

Identification

Name
Clonitazene
Accession Number
DB01523
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
IDS-NC-002
Categories
Not Available
UNII
S90R21A2V2
CAS number
3861-76-5
Weight
Average: 386.875
Monoisotopic: 386.150953707
Chemical Formula
C20H23ClN4O2
InChI Key
GPZLDQAEBHTMPG-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
62528
PubChem Substance
46509015
ChemSpider
56301
ChEMBL
CHEMBL2104616
Wikipedia
Clonitazene

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)75.5 °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 RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 inhibitorNon-inhibitor0.8396
CYP450 2D6 inhibitorNon-inhibitor0.7485
CYP450 2C19 inhibitorNon-inhibitor0.6154
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Nitroaromatic compounds / Chlorobenzenes / N-substituted imidazoles / Aryl chlorides / Heteroaromatic compounds / Trialkylamines / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
Benzimidazole / Nitroaromatic compound / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / N-substituted imidazole / Benzenoid / Azole
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:10 / Updated on October 01, 2018 13:05