NAV

Atabecestat

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

Identification

Generic Name
Atabecestat
DrugBank Accession Number
DB15307
Background

Atabecestat is under investigation in clinical trial NCT02211079 (A Study to Assess Effect of JNJ-54861911 on Pharmacokinetics of Cocktail Representatives for Cytochrome P450 (CYP) 3A4, CYP2B6, CYP2C9, and CYP1A2 Substrates).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 367.4
Monoisotopic: 367.090309428
Chemical Formula
C18H14FN5OS
Synonyms
  • Atabecestat
  • JNJ-54861911
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
2834W8D6GK
CAS number
1200493-78-2
InChI Key
VLLFGVHGKLDDLW-SFHVURJKSA-N
InChI
InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
IUPAC Name
N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
SMILES
C[C@]1(C=CSC(N)=N1)C1=CC(NC(=O)C2=NC=C(C=C2)C#N)=CC=C1F

References

General References
Not Available
ChemSpider
64835200
BindingDB
210070
ChEMBL
CHEMBL3916243
PDBe Ligand
H3C
PDB Entries
7dcz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAlzheimer's Disease (AD)1
2TerminatedTreatmentAlzheimer's Disease (AD)1
2, 3TerminatedTreatmentAsymptomatic Amyloid-positive1
1CompletedTreatmentAlzheimer's Disease (AD)2
1CompletedTreatmentHealthy Volunteers (HV)9

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 Solubility0.017 mg/mLALOGPS
logP2.48ALOGPS
logP2.7Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)13.92Chemaxon
pKa (Strongest Basic)7.13Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area104.16 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity100.44 m3·mol-1Chemaxon
Polarizability36.64 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-00lr-0904000000-fea9fba6d766a6d5dc86
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-10b93f688e4bf3ff0105
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fur-0309000000-61ac9f0ffc225951c6d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-9004000000-6449f9536bef943a7bae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0i29-9114000000-3fcea1d13aed4c2d966f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-3219000000-87bc48df064f839ae7a6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:11 / Updated at February 21, 2021 18:55