NAV

AT-001

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

Identification

Generic Name
AT-001
DrugBank Accession Number
DB15121
Background

AT-001 is under investigation in clinical trial NCT03062384 (AT-001 for Long-term Preservation of Brain Health in Aging).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 421.35
Monoisotopic: 421.045644865
Chemical Formula
C17H10F3N5O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
E8I3O45DDU
CAS number
1355612-71-3
InChI Key
YRGPAXAVTDMKDK-UHFFFAOYSA-N
InChI
InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
IUPAC Name
2-(8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7H,8H-pyrazino[2,3-d]pyridazin-5-yl)acetic acid
SMILES
OC(=O)CC1=NN(CC2=NC3=C(S2)C=CC(=C3)C(F)(F)F)C(=O)C2=C1N=CC=N2

References

General References
Not Available
ChemSpider
38772337
ZINC
ZINC000113653985
PDBe Ligand
XXQ
PDB Entries
8fh5 / 8fh6

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentDiabetic Cardiomyopathies1
2CompletedTreatmentCoronavirus Disease 2019 (COVID‑19)1
1CompletedTreatmentStress Oxidative1
1, 2Active Not RecruitingTreatmentInflammatory Breast Carcinoma / Recurrent Inflammatory Breast Carcinoma / Stage IV Inflammatory Breast Carcinoma1

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 Solubility0.00453 mg/mLALOGPS
logP2.05ALOGPS
logP1.89Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)3.58Chemaxon
pKa (Strongest Basic)2.27Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area108.64 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity93.16 m3·mol-1Chemaxon
Polarizability36.25 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/MSsplash10-00di-0000900000-bac7b29e26ddcdb009a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0001900000-e23ea2d975c413b35538
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-079a78b6faa165a5c64e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0036900000-6700bedf90d8f921e5ed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1295200000-434a266ab5f21905030c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1902000000-5221fc6fb699edcbe917
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 14:51 / Updated at June 12, 2020 16:53