Letaxaban

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

Identification

Name
Letaxaban
Accession Number
DB11984
Type
Small Molecule
Groups
Investigational
Description

Letaxaban has been used in trials studying the treatment and prevention of Venous Thromboembolism and Acute Coronary Syndrome.

Structure
Thumb
Synonyms
Not Available
External IDs
TAK 442 / TAK-442
Categories
UNII
Y3WB03966W
CAS number
870262-90-1
Weight
Average: 479.977
Monoisotopic: 479.128169354
Chemical Formula
C22H26ClN3O5S
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
(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxy-1-[4-(2-hydroxy-1,4,5,6-tetrahydropyrimidin-1-yl)piperidin-1-yl]propan-1-one
SMILES
[H][C@@](O)(CS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1)C(=O)N1CCC(CC1)N1CCCN=C1O

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
(4R)-limonene(4R)-limonene may increase the anticoagulant activities of Letaxaban.
AbacavirThe serum concentration of Abacavir can be decreased when it is combined with Letaxaban.
AbciximabThe risk or severity of bleeding can be increased when Abciximab is combined with Letaxaban.
AceclofenacAceclofenac may increase the anticoagulant activities of Letaxaban.
AcemetacinThe risk or severity of bleeding can be increased when Letaxaban is combined with Acemetacin.
AcenocoumarolAcenocoumarol may increase the anticoagulant activities of Letaxaban.
Acetylsalicylic acidThe risk or severity of bleeding can be increased when Letaxaban is combined with Acetylsalicylic acid.
AlclofenacAlclofenac may increase the anticoagulant activities of Letaxaban.
AllylestrenolThe therapeutic efficacy of Letaxaban can be decreased when used in combination with Allylestrenol.
AlminoprofenAlminoprofen may increase the anticoagulant activities of Letaxaban.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11641515
PubChem Substance
347828305
ChemSpider
9816256
BindingDB
50317098
ChEMBL
CHEMBL1095032
HET
443
PDB Entries
3kl6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedPreventionVenous Thromboembolism (VTE)1
2CompletedTreatmentAcute Coronary Syndromes (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
PropertyValueSource
Water Solubility0.102 mg/mLALOGPS
logP1.87ALOGPS
logP1.01ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.92ChemAxon
pKa (Strongest Basic)7.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.51 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity121.67 m3·mol-1ChemAxon
Polarizability46.71 Å3ChemAxon
Number of Rings4ChemAxon
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/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 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
Chloronaphthalene / N-acyl-piperidine / Pyrimidone / Aryl chloride / Aryl halide / 1,3-diazinane / Piperidine / Pyrimidine / Tertiary carboxylic acid amide / Sulfonyl
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:08 / Updated on October 01, 2018 15:07