Letaxaban
Star1
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Letaxaban
- DrugBank Accession Number
- DB11984
- Background
Letaxaban has been used in trials studying the treatment and prevention of Venous Thromboembolism and Acute Coronary Syndrome.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 479.977
Monoisotopic: 479.128169354 - Chemical Formula
- C22H26ClN3O5S
- Synonyms
- Letaxaban
- Letaxabán
- Letaxabanum
- External IDs
- TAK 442
- TAK-442
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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.
Drug Interaction Integrate drug-drug
interactions in your softwareAbciximab The risk or severity of bleeding can be increased when Abciximab is combined with Letaxaban. Aceclofenac The risk or severity of bleeding and hemorrhage can be increased when Aceclofenac is combined with Letaxaban. Acemetacin The risk or severity of bleeding and hemorrhage can be increased when Letaxaban is combined with Acemetacin. Acenocoumarol The risk or severity of bleeding can be increased when Acenocoumarol is combined with Letaxaban. Acetylsalicylic acid Acetylsalicylic acid may increase the anticoagulant activities of Letaxaban. - Food Interactions
- Avoid herbs and supplements with anticoagulant/antiplatelet activity. Examples include garlic, ginger, bilberry, danshen, piracetam, and ginkgo biloba.
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as chloronaphthalenes. These are aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Chloronaphthalenes
- Direct Parent
- Chloronaphthalenes
- Alternative Parents
- N-acylpiperidines / Pyrimidones / Diazinanes / Aryl chlorides / Tertiary carboxylic acid amides / Sulfones / Ureas / Secondary alcohols / Azacyclic compounds / Organonitrogen compounds show 4 more
- Substituents
- 1,3-diazinane / Alcohol / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Chloronaphthalene show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Y3WB03966W
- CAS number
- 870262-90-1
- InChI Key
- GEHAEMCVKDPMKO-HXUWFJFHSA-N
- InChI
- InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1
- IUPAC Name
- 1-{1-[(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl]piperidin-4-yl}-1,3-diazinan-2-one
- SMILES
- O[C@H](CS(=O)(=O)C1=CC=C2C=C(Cl)C=CC2=C1)C(=O)N1CCC(CC1)N1CCCNC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11641515
- PubChem Substance
- 347828305
- ChemSpider
- 9816256
- BindingDB
- 50317098
- ChEMBL
- CHEMBL1095032
- ZINC
- ZINC000013986542
- PDBe Ligand
- 443
- PDB Entries
- 3kl6
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Prevention Venous Thromboembolism 1 2 Completed Treatment Acute Coronary Syndrome (ACS) 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 0.217 mg/mL ALOGPS logP 1.55 ALOGPS logP 0.23 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 12.26 Chemaxon pKa (Strongest Basic) -0.87 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 107.02 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 120.75 m3·mol-1 Chemaxon Polarizability 47.63 Å3 Chemaxon Number of Rings 4 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 splash10-001i-0070900000-f7a626133a704b2f4f44 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-4020900000-3ad4e7251c312d5a7170 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gx0-0140900000-62f9382465ade42f9d39 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9010400000-5f59f48d235acff17354 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9421300000-9b5bb36eeb021c464750 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-5941400000-9041121c1764f4fa32ca Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.04189 predictedDeepCCS 1.0 (2019) [M+H]+ 196.43745 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.39473 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:08 / Updated at February 21, 2021 18:53