NAV

CMX-2043

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
3D
Similar Structures
Weight
Average: 406.51
Monoisotopic: 406.123228913
Chemical Formula
C16H26N2O6S2
Synonyms
Not Available
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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 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
PubChem Compound
49802864
PubChem Substance
347828972
ChemSpider
31125664
ChEMBL
CHEMBL3099551
ZINC
ZINC000034636021

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedPreventionNon ST Segment Elevation Myocardial Infarction (NSTEMI) / Unstable Angina Pectoris1
2CompletedTreatmentPercutaneous 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
PropertyValueSource
Water Solubility0.0852 mg/mLALOGPS
logP1.24ALOGPS
logP0.69Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.5Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area132.8 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity99.76 m3·mol-1Chemaxon
Polarizability41.75 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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abi-2029300000-03a2fbaec3a9abb9feb7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0019300000-39233e714c92c753cd33
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-5390000000-143713a5fcd4f7f4081f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-6297000000-dddd847fcc19384fde68
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ei-3953000000-5024d7e7b58ff4aed835
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-3291000000-49b09e3d8f66e368e6f8
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]-186.5654
predicted
DeepCCS 1.0 (2019)
[M+H]+188.96796
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.12914
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:19 / Updated at June 12, 2020 16:53