Melagatran

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

Identification

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Name
Melagatran
Accession Number
DB13616
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Melagatran
Categories
UNII
2A9QP32MD4
CAS number
159776-70-2
Weight
Average: 429.5126
Monoisotopic: 429.237604505
Chemical Formula
C22H31N5O4
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]-C-hydroxycarbonimidoyl}azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino}acetic acid
SMILES
[H][C@@](NCC(O)=O)(C1CCCCC1)C(=O)N1CC[C@@]1([H])C(O)=NCC1=CC=C(C=C1)C(N)=N

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
(1,2,6,7-3H)TestosteroneThe therapeutic efficacy of Melagatran can be increased when used in combination with (1,2,6,7-3H)Testosterone.
(R)-warfarinThe risk or severity of bleeding can be increased when Melagatran is combined with (R)-warfarin.
(S)-WarfarinThe risk or severity of bleeding can be increased when Melagatran is combined with (S)-Warfarin.
1-TestosteroneThe therapeutic efficacy of Melagatran can be increased when used in combination with 1-Testosterone.
18-methyl-19-nortestosteroneThe therapeutic efficacy of Melagatran can be increased when used in combination with 18-methyl-19-nortestosterone.
3,5-Diiodotyrosine3,5-Diiodotyrosine may increase the anticoagulant activities of Melagatran.
4-hydroxycoumarinThe risk or severity of bleeding can be increased when Melagatran is combined with 4-hydroxycoumarin.
4-HydroxytestosteroneThe therapeutic efficacy of Melagatran can be increased when used in combination with 4-Hydroxytestosterone.
5beta-dihydrotestosteroneThe therapeutic efficacy of Melagatran can be increased when used in combination with 5beta-dihydrotestosterone.
7,8-Dichloro-1,2,3,4-tetrahydroisoquinolineThe risk or severity of bleeding and hemorrhage can be increased when 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline is combined with Melagatran.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

    Learn more
  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
159822
BindingDB
29388
ChEBI
43966
ChEMBL
CHEMBL266349
HET
MEL
Wikipedia
Ximelagatran
ATC Codes
B01AE04 — Melagatran
PDB Entries
1k1p / 1k22 / 4bah

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.116 mg/mLALOGPS
logP-0.36ALOGPS
logP-2.3ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)11.49ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area152.1 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity126.22 m3·mol-1ChemAxon
Polarizability46.71 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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-dipeptide / Alpha-amino acid amide / Alpha-amino acid / Alpha-amino acid or derivatives / Monocyclic benzene moiety / Benzenoid / Tertiary carboxylic acid amide / Amino acid or derivatives / Amino acid / Azetidine
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)

Drug created on June 23, 2017 14:45 / Updated on June 04, 2019 07:56