DSM-265

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

Identification

Generic Name
DSM-265
DrugBank Accession Number
DB12397
Background

DSM265 has been used in trials studying the prevention and treatment of Malaria.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 415.33
Monoisotopic: 415.070163721
Chemical Formula
C14H12F7N5S
Synonyms
  • 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
  • 2-(1,1-Difluoroethyl)-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
  • Sulfur, (4-((2-(1,1-difluoroethyl)-5-methyl(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)phenyl)pentafluoro-, (oc-6-21)-
External IDs
  • DSM 265
  • DSM265

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
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
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. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Triazolopyrimidines
Sub Class
Not Available
Direct Parent
Triazolopyrimidines
Alternative Parents
Aniline and substituted anilines / Aminopyrimidines and derivatives / Triazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organosulfur compounds / Organofluorides / Hydrocarbon derivatives / Alkyl fluorides
Substituents
1,2,4-triazole / Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0Q42P4YI6B
CAS number
1282041-94-4
InChI Key
OIZSVTOIBNSVOS-UHFFFAOYSA-N
InChI
InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
IUPAC Name
2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILES
CC1=NC2=NC(=NN2C(NC2=CC=C(C=C2)S(F)(F)(F)(F)F)=C1)C(C)(F)F

References

General References
Not Available
PubChem Compound
51347395
PubChem Substance
347828643
ChemSpider
28498407
BindingDB
50365230
ChEMBL
CHEMBL1956285
ZINC
ZINC000073311109
PDBe Ligand
D65
PDB Entries
4rx0 / 5boo

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMalaria caused by plasmodium vivax / Plasmodium Falciparum, Malaria1
1CompletedOtherHealthy Volunteers (HV)1
1CompletedPreventionHealthy Volunteers (HV)1
1CompletedPreventionPlasmodium Falciparum, Malaria1
1TerminatedNot AvailableBioavailability / Healthy Volunteers (HV)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 Solubility0.000979 mg/mLALOGPS
logP3.73ALOGPS
logP5.68Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)15.73Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.11 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity98.38 m3·mol-1Chemaxon
Polarizability35.39 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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-MSsplash10-044j-7139100000-462a6c85b0927b31c31b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-5239d01ed41a3da36416
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0008900000-987e3576f1f6e007873b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-274abb5381962c3d046d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0002900000-9f50a12fd947008e6160
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02vj-0294000000-ce547b42c89614aa8ee2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0293000000-9b78cc8872c64062aba5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.68526
predicted
DeepCCS 1.0 (2019)
[M+H]+187.04326
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.1273
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:13 / Updated at July 18, 2023 22:57