This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- CMX-2043
- DrugBank Accession Number
- DB12795
- Background
CMX-2043 has been used in trials studying the treatment and prevention of Non STEMI, Unstable Angina, Stable Coronary Artery Disease, and Percutaneous Coronary Intervention.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for CMX-2043 (DB12795)
- Weight
- Average: 406.51
Monoisotopic: 406.123228913 - Chemical Formula
- C16H26N2O6S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Glutamic acid and derivatives / N-acyl-L-alpha-amino acids / Lipoamides / Alpha amino acid amides / Alanine and derivatives / Heterocyclic fatty acids / N-acyl amines / Dicarboxylic acids and derivatives / 1,2-dithiolanes / Secondary carboxylic acid amides show 6 more
- Substituents
- 1,2-dithiolane / Alanine or derivatives / Aliphatic heteromonocyclic compound / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Carbonyl group / Carboxamide group / Carboxylic acid / Dicarboxylic acid or derivatives show 21 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 83V80O4XY1
- CAS number
- 910627-26-8
- InChI Key
- MQXRTCVZPIHBLD-TUAOUCFPSA-N
- InChI
- InChI=1S/C16H26N2O6S2/c1-10(16(23)24)17-15(22)12(6-7-14(20)21)18-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t10-,11+,12-/m0/s1
- IUPAC Name
- (4S)-4-{[(1S)-1-carboxyethyl]carbamoyl}-4-{5-[(3R)-1,2-dithiolan-3-yl]pentanamido}butanoic acid
- SMILES
- C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CCCC[C@@H]1CCSS1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49802864
- PubChem Substance
- 347828972
- ChemSpider
- 31125664
- ChEMBL
- CHEMBL3099551
- ZINC
- ZINC000034636021
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Prevention Non ST Segment Elevation Myocardial Infarction (NSTEMI) / Unstable Angina Pectoris 1 2 Completed Treatment Percutaneous Coronary Intervention (PCI) / Stable Coronary Artery Disease (CAD) 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
Property Value Source Water Solubility 0.0852 mg/mL ALOGPS logP 1.24 ALOGPS logP 0.69 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 3.5 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 132.8 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 99.76 m3·mol-1 Chemaxon Polarizability 41.75 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 21, 2016 00:19 / Updated at June 12, 2020 16:53