Melagatran
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Melagatran
- DrugBank Accession Number
- DB13616
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 429.5126
Monoisotopic: 429.237604505 - Chemical Formula
- C22H31N5O4
- Synonyms
- Melagatran
- Melagatrán
- Mélagatran
- Melagatranum
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 Melagatran. Aceclofenac The risk or severity of bleeding and hemorrhage can be increased when Aceclofenac is combined with Melagatran. Acemetacin The risk or severity of bleeding and hemorrhage can be increased when Melagatran is combined with Acemetacin. Acenocoumarol The risk or severity of bleeding can be increased when Acenocoumarol is combined with Melagatran. Acetylsalicylic acid Acetylsalicylic acid may increase the anticoagulant activities of Melagatran. - Food Interactions
- Avoid herbs and supplements with anticoagulant/antiplatelet activity. Examples include garlic, ginger, bilberry, danshen, piracetam, and ginkgo biloba.
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
Categories
- ATC Codes
- B01AE04 — Melagatran
- 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
- Alpha amino acid amides / Alpha amino acids / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Amino acids / Azetidines / Monocarboxylic acids and derivatives / Azacyclic compounds / Dialkylamines show 7 more
- Substituents
- Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amidine / Amine / Amino acid / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- carboxamidine, dicarboxylic acid monoamide, secondary amino compound, non-proteinogenic alpha-amino acid, azetidines (CHEBI:43966)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2A9QP32MD4
- CAS number
- 159776-70-2
- InChI Key
- DKWNMCUOEDMMIN-PKOBYXMFSA-N
- InChI
- InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
- IUPAC Name
- 2-{[(1R)-2-[(2S)-2-{[(4-carbamimidoylphenyl)methyl]carbamoyl}azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino}acetic acid
- SMILES
- [H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N
References
- General References
- Not Available
- External Links
- KEGG Drug
- D07143
- ChemSpider
- 159822
- BindingDB
- 29388
- ChEBI
- 43966
- ChEMBL
- CHEMBL266349
- ZINC
- ZINC000003809827
- PDBe Ligand
- MEL
- Wikipedia
- Ximelagatran
- PDB Entries
- 1k1p / 1k22 / 4bah
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Terminated Prevention Thromboembolism 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Injection, solution - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.117 mg/mL ALOGPS logP -0.51 ALOGPS logP -1.3 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.2 Chemaxon pKa (Strongest Basic) 11.48 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 148.61 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 125.7 m3·mol-1 Chemaxon Polarizability 46.84 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes 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-0620900000-bc62b1ec838e40c75c33 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0621900000-82a53c258c91a6775b6c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-4897800000-3133aaa37a0aedf98c95 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-2669400000-e1d3e24c4bdb4527c842 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-2951000000-1d42494648aa2fe9e826 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-005c-6930100000-98af8c95ed759a39bacb 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]- 197.35146 predictedDeepCCS 1.0 (2019) [M+H]+ 199.74704 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.31262 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:45 / Updated at February 21, 2021 18:54