NAV

DONU

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

Identification

Generic Name
DONU
DrugBank Accession Number
DB12968
Background

Donu has been used in trials studying the treatment of Psychosis.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 265.69
Monoisotopic: 265.0829337
Chemical Formula
C9H16ClN3O4
Synonyms
Not Available
External IDs
  • NSC-264395
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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
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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Cyclohexanols
Alternative Parents
Nitrosoureas / Semicarbazides / Nitrosamides / Cyclic alcohols and derivatives / Organopnictogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Alkyl chlorides
Substituents
Aliphatic homomonocyclic compound / Alkyl chloride / Alkyl halide / Carbonic acid derivative / Carbonyl group / Cyclic alcohol / Cyclohexanol / Hydrocarbon derivative / Nitrosamide / Nitrosourea
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4093G4WO6Q
CAS number
58484-17-6
InChI Key
BQIFCAGMUAMYDV-JIGDXULJSA-N
InChI
InChI=1S/C9H16ClN3O4/c10-4-5-13(12-17)9(16)11-8-6(14)2-1-3-7(8)15/h6-8,14-15H,1-5H2,(H,11,16)/t6-,7+,8+
IUPAC Name
3-(2-chloroethyl)-3-nitroso-1-[(1r,2R,6S)-2,6-dihydroxycyclohexyl]urea
SMILES
O[C@H]1CCC[C@@H](O)[C@@H]1NC(=O)N(CCCl)N=O

References

General References
Not Available
PubChem Compound
319665
PubChem Substance
347829108
ChemSpider
32778478

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentPsychosis1

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 Solubility4.15 mg/mLALOGPS
logP0.12ALOGPS
logP0.0076Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)12.37Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area102.23 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity61.37 m3·mol-1Chemaxon
Polarizability25.04 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
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-MSsplash10-0a4i-9440000000-f2a12dfa3313c8b3c882
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-3490000000-939d50454be1385d7982
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9440000000-eb0fefc19b58d1e31cd1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9500000000-09fd5986fc045051878a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-d2b7e3e9eca318abd516
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-5900000000-dcd36df258a91cc3c745
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-9e1e1a10a775125bcabe
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]-153.09775
predicted
DeepCCS 1.0 (2019)
[M+H]+155.49332
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.40584
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:39 / Updated at June 12, 2020 16:53