NAV

Etonitazene

Identification

Generic Name
Etonitazene
DrugBank Accession Number
DB01462
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 396.4827
Monoisotopic: 396.216140782
Chemical Formula
C22H28N4O3
Synonyms
  • Etonitazene
External IDs
  • BA-20684
  • IDS-NE-006
  • NIH 7607

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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
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
Phenoxy compounds / Phenol ethers / Nitroaromatic compounds / Alkyl aryl ethers / N-substituted imidazoles / Heteroaromatic compounds / Trialkylamines / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Azacyclic compounds
show 3 more
Substituents
Alkyl aryl ether / Allyl-type 1,3-dipolar organic compound / Amine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / C-nitro compound / Ether
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9U3GT3353T
CAS number
911-65-9
InChI Key
PXDBZSCGSQSKST-UHFFFAOYSA-N
InChI
InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
IUPAC Name
(2-{2-[(4-ethoxyphenyl)methyl]-5-nitro-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine
SMILES
CCOC1=CC=C(CC2=NC3=C(C=CC(=C3)[N+]([O-])=O)N2CCN(CC)CC)C=C1

References

General References
Not Available
PubChem Compound
13493
PubChem Substance
46508885
ChemSpider
12908
BindingDB
50013847
ChEMBL
CHEMBL312040
ZINC
ZINC000004215955
Guide to Pharmacology
GtP Drug Page
Wikipedia
Etonitazene

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0121 mg/mLALOGPS
logP4.99ALOGPS
logP4.31Chemaxon
logS-4.5ALOGPS
pKa (Strongest Basic)9.6Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area73.43 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity114.08 m3·mol-1Chemaxon
Polarizability44.68 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+0.9798
Caco-2 permeable-0.5464
P-glycoprotein substrateSubstrate0.8023
P-glycoprotein inhibitor IInhibitor0.6379
P-glycoprotein inhibitor IIInhibitor0.7846
Renal organic cation transporterInhibitor0.5472
CYP450 2C9 substrateNon-substrate0.8289
CYP450 2D6 substrateNon-substrate0.7769
CYP450 3A4 substrateSubstrate0.6222
CYP450 1A2 substrateNon-inhibitor0.6542
CYP450 2C9 inhibitorNon-inhibitor0.767
CYP450 2D6 inhibitorNon-inhibitor0.58
CYP450 2C19 inhibitorNon-inhibitor0.7668
CYP450 3A4 inhibitorInhibitor0.5447
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8704
Ames testAMES toxic0.7522
CarcinogenicityNon-carcinogens0.7707
BiodegradationNot ready biodegradable0.9845
Rat acute toxicity2.6746 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.8465
hERG inhibition (predictor II)Inhibitor0.6354
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

Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51