Rezatomidine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Rezatomidine
DrugBank Accession Number
DB12143
Background

Rezatomidine has been used in trials studying the treatment of Fibromyalgia, Cystitis, Interstitial, Irritable Bowel Syndrome, and Diabetic Neuropathy, Painful.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 232.35
Monoisotopic: 232.103419697
Chemical Formula
C13H16N2S
Synonyms
  • Rezatomidine
External IDs
  • Agn 203818

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Agn 203818 Hydrochloride1C25MR0H0E1021954-16-4FKVKHBODOZRGOP-PPHPATTJSA-N

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Xylenes
Direct Parent
o-Xylenes
Alternative Parents
Imidazolethiones / Imidazoles / Heteroaromatic compounds / Thioureas / Azacyclic compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidazole-2-thione / O-xylene / Organic nitrogen compound / Organoheterocyclic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
W5LMZ0RC8I
CAS number
847829-38-3
InChI Key
WQXVKEDUCPMRRI-JTQLQIEISA-N
InChI
InChI=1S/C13H16N2S/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12/h4-7,10H,1-3H3,(H2,14,15,16)/t10-/m0/s1
IUPAC Name
4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-2,3-dihydro-1H-imidazole-2-thione
SMILES
C[C@H](C1=CNC(=S)N1)C1=C(C)C(C)=CC=C1

References

General References
Not Available
PubChem Compound
11287722
PubChem Substance
347828439
ChemSpider
9462709
ChEMBL
CHEMBL2107366

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentPainful Diabetic Neuropathy (PDN)1
2TerminatedTreatmentFibromyalgia1
2TerminatedTreatmentInterstitial Cystitis1
2TerminatedTreatmentIrritable Bowel Syndrome (IBS)1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0111 mg/mLALOGPS
logP2.74ALOGPS
logP3.77Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.98Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area24.06 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity73.33 m3·mol-1Chemaxon
Polarizability26.53 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00lr-2950000000-0a65d7c66ffe83ce57c1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0940000000-a9635f5b645cbced5bdb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1930000000-4197dfac03c27c8449b0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-1950000000-d7b0ae8b413f59928e99
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9800000000-922f7a07642b74aa0d27
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9310000000-1155faaf7aa95a421b9c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-067l-2900000000-172db8a63cf7714a7dc7
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]-162.5770555
predicted
DarkChem Lite v0.1.0
[M-H]-156.25731
predicted
DeepCCS 1.0 (2019)
[M+H]+163.8602555
predicted
DarkChem Lite v0.1.0
[M+H]+158.61531
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.0477555
predicted
DarkChem Lite v0.1.0
[M+Na]+164.70845
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:27 / Updated at February 21, 2021 18:53