NAV

Methyldiazene

Identification

Generic Name
Methyldiazene
DrugBank Accession Number
DB04361
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 44.0559
Monoisotopic: 44.037448138
Chemical Formula
CH4N2
Synonyms
  • Diazene, methyl- (9CI)
  • Methyldiimide
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UQuinoprotein glucose dehydrogenase BNot AvailableAcinetobacter calcoaceticus
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
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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 propargyl-type 1,3-dipolar organic compounds. These are organic 1,3-dipolar compounds with the general structure X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O).
Kingdom
Organic compounds
Super Class
Organic 1,3-dipolar compounds
Class
Propargyl-type 1,3-dipolar organic compounds
Sub Class
Not Available
Direct Parent
Propargyl-type 1,3-dipolar organic compounds
Alternative Parents
Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Propargyl-type 1,3-dipolar organic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
26981-93-1
InChI Key
JYXPWUYLZPYOAH-NSCUHMNNSA-N
InChI
InChI=1S/CH4N2/c1-3-2/h2H,1H3/b3-2+
IUPAC Name
methyldiazene
SMILES
[H]N=NC

References

General References
Not Available
PubChem Compound
123421
PubChem Substance
46504560
ChemSpider
110018
PDBe Ligand
HDN

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 Solubility3.97 mg/mLALOGPS
logP-0.63ALOGPS
logP-0.028Chemaxon
logS-1ALOGPS
pKa (Strongest Basic)1.08Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area36.21 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity10.96 m3·mol-1Chemaxon
Polarizability4.31 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9706
Blood Brain Barrier+0.9598
Caco-2 permeable+0.5958
P-glycoprotein substrateNon-substrate0.862
P-glycoprotein inhibitor INon-inhibitor0.957
P-glycoprotein inhibitor IINon-inhibitor0.9803
Renal organic cation transporterNon-inhibitor0.8528
CYP450 2C9 substrateNon-substrate0.8398
CYP450 2D6 substrateNon-substrate0.8348
CYP450 3A4 substrateNon-substrate0.7614
CYP450 1A2 substrateNon-inhibitor0.8691
CYP450 2C9 inhibitorNon-inhibitor0.9248
CYP450 2D6 inhibitorNon-inhibitor0.9057
CYP450 2C19 inhibitorNon-inhibitor0.9221
CYP450 3A4 inhibitorNon-inhibitor0.8337
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8915
Ames testAMES toxic0.6745
CarcinogenicityCarcinogens 0.8011
BiodegradationNot ready biodegradable0.8694
Rat acute toxicity2.8867 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8678
hERG inhibition (predictor II)Non-inhibitor0.9752
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9000000000-4d792d7aa13a3f57783e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-2212a2183a04f6e41219
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5d43c07ca503e6ffb272
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-7d38909f054457e20a6f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5d43c07ca503e6ffb272
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-d594439669f041e02384
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-64d0d6572b2e30f4d601
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-111.34514
predicted
DeepCCS 1.0 (2019)
[M+H]+113.240555
predicted
DeepCCS 1.0 (2019)
[M+Na]+120.70799
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Quinoprotein glucose dehydrogenase B
Kind
Protein
Organism
Acinetobacter calcoaceticus
Pharmacological action
Unknown
General Function
Quinoprotein glucose dehydrogenase activity
Specific Function
Oxidizes glucose to gluconolactone.
Gene Name
gdhB
Uniprot ID
P13650
Uniprot Name
Quinoprotein glucose dehydrogenase B
Molecular Weight
52772.255 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52