NAV

Etamicastat

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

Identification

Generic Name
Etamicastat
DrugBank Accession Number
DB15288
Background

Etamicastat is under investigation in clinical trial NCT02840565 (Tolerability, Pharmacokinetics and Pharmacodynamics of Six Multiple Rising Dose Regimens of BIA 5-453).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 311.35
Monoisotopic: 311.090389615
Chemical Formula
C14H15F2N3OS
Synonyms
  • Etamicastat
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
9X96V6DBU4
CAS number
760173-05-5
InChI Key
CWWWTTYMUOYSQA-LLVKDONJSA-N
InChI
InChI=1S/C14H15F2N3OS/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21/h3,5-6,11H,1-2,4,7,17H2,(H,18,21)/t11-/m1/s1
IUPAC Name
5-(2-aminoethyl)-1-[(3R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl]-2,3-dihydro-1H-imidazole-2-thione
SMILES
NCCC1=CNC(=S)N1[C@H]1COC2=C(C1)C=C(F)C=C2F

References

General References
Not Available
ChemSpider
8625804
ChEMBL
CHEMBL1196088

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentChronic Heart Failure (CHF) / Hypertension3
1CompletedTreatmentCongestive Heart Failure (CHF) / Hypertension2
1CompletedTreatmentHypertension1

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
logP1.47ALOGPS
logP1.69Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.35Chemaxon
pKa (Strongest Basic)8.95Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area50.52 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity81.08 m3·mol-1Chemaxon
Polarizability30.18 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/MSsplash10-03di-0039000000-9c959b5692952705829c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-1798000000-8bcc30a89bf77f0449f2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0392000000-b4531cab87a3a1a52c8d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9653000000-4de39927ec655708b9c2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0910000000-1c678a68b7c426bba8b5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9630000000-1d91f84055dbe5ced409
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 15:08 / Updated at February 21, 2021 18:55