Identification
- Generic Name
- Clonitazene
- DrugBank Accession Number
- DB01523
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for Clonitazene (DB01523)
- Weight
- Average: 386.875
Monoisotopic: 386.150953707 - Chemical Formula
- C20H23ClN4O2
- Synonyms
- Clonitazene
- External IDs
- IDS-NC-002
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Allyl-type 1,3-dipolar organic compound / Amine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Benzimidazole / C-nitro compound show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- S90R21A2V2
- CAS number
- 3861-76-5
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 62528
- PubChem Substance
- 46509015
- ChemSpider
- 56301
- ChEMBL
- CHEMBL2104616
- Wikipedia
- Clonitazene
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 75.5 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 0.0111 mg/mL ALOGPS logP 4.95 ALOGPS logP 4.72 Chemaxon logS -4.5 ALOGPS pKa (Strongest Basic) 9.6 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 64.2 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 107.67 m3·mol-1 Chemaxon Polarizability 41.9 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - 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 inhibitor Non-inhibitor 0.8396 CYP450 2D6 inhibitor Non-inhibitor 0.7485 CYP450 2C19 inhibitor Non-inhibitor 0.6154 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.15291 predictedDeepCCS 1.0 (2019) [M+H]+ 189.5109 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.68834 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:10 / Updated at February 21, 2021 18:51