NAV

Atecegatran metoxil

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

Identification

Generic Name
Atecegatran metoxil
DrugBank Accession Number
DB12507
Background

Atecegatran metoxil has been used in trials studying the basic science and prevention of Nonvalvular Atrial Fibrillation, Persistent or Permanent Nonvalvular Atrial Fibrillation, and Persistent or Permanent Non-valvular Atrial Fibrillation.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 496.9
Monoisotopic: 496.1325039
Chemical Formula
C22H23ClF2N4O5
Synonyms
  • Atecegatran fexenetil
  • Atecegatran metoxil
External IDs
  • AZD-0837
  • AZD0837
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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
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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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Phenylacetamides / Phenoxy compounds / Phenol ethers / Chlorobenzenes / Aryl chlorides / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Secondary alcohols / Azetidines / Amidines
show 9 more
Substituents
Alcohol / Alkyl fluoride / Alkyl halide / Alpha-amino acid or derivatives / Amidine / Aromatic alcohol / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4GU1D587JV
CAS number
433937-93-0
InChI Key
XSNMGLZVFNDDPW-ZWKOTPCHSA-N
InChI
InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)/t17-,18+/m0/s1
IUPAC Name
(2S)-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-({4-[(Z)-N'-methoxycarbamimidoyl]phenyl}methyl)azetidine-2-carboxamide
SMILES
CO\N=C(/N)C1=CC=C(CNC(=O)[C@@H]2CCN2C(=O)[C@H](O)C2=CC(OC(F)F)=CC(Cl)=C2)C=C1

References

General References
Not Available
PubChem Compound
9961205
PubChem Substance
347828738
ChemSpider
8136812

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedPreventionNon-valvular Atrial Fibrillation1
2CompletedPreventionPersistent or Permanent Nonvalvular Atrial Fibrillation2
1CompletedNot AvailableHealthy Volunteers (HV)2
1CompletedBasic ScienceHealthy Volunteers (HV)2

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 Solubility0.0369 mg/mLALOGPS
logP2ALOGPS
logP1.92Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.27Chemaxon
pKa (Strongest Basic)6.49Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area126.48 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity119.16 m3·mol-1Chemaxon
Polarizability48.09 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/MSsplash10-002k-0090800000-19dc2047d38f1253a38b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ds-2480900000-c685c6577d95c07d3e9b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000y-2290400000-1ef2c9a3075cc42e144e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000m-4091300000-63cde0861b2de9f6ddad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-0790200000-7e37dfed44d9c121190e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-8390300000-16f23270ba6e14c6b87e
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]-211.30284
predicted
DeepCCS 1.0 (2019)
[M+H]+213.69841
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.61093
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:39 / Updated at February 21, 2021 18:53