NAV

Tirasemtiv

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

Identification

Generic Name
Tirasemtiv
DrugBank Accession Number
DB12209
Background

Tirasemtiv has been used in trials studying the treatment of Myasthenia Gravis, Intermittent Claudication, and Amyotrophic Lateral Sclerosis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 230.271
Monoisotopic: 230.116761087
Chemical Formula
C12H14N4O
Synonyms
  • Tirasemtiv
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as imidazopyrazines. These are organic heteropolycyclic compounds containing a pyrazine ring fused to an imidazole ring. These also include hydrogenated derivatives of the imidazopyrazine moiety. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrazines
Sub Class
Not Available
Direct Parent
Imidazopyrazines
Alternative Parents
Pyrazines / N-substituted imidazoles / Heteroaromatic compounds / Ureas / Azacyclic compounds / Acetylides / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Acetylide / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidazopyrazine / N-substituted imidazole / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
G8WSM7R635
CAS number
1005491-05-3
InChI Key
RSQGZEAXODVTOL-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)
IUPAC Name
6-ethynyl-1-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyrazin-2-one
SMILES
CCC(CC)N1C(=O)NC2=NC=C(N=C12)C#C

References

General References
Not Available
PubChem Compound
23729157
PubChem Substance
347828491
ChemSpider
30790768
BindingDB
50316148
ChEMBL
CHEMBL3039529
ZINC
ZINC000095627912
PDBe Ligand
W97
PDB Entries
7kaa

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentAmyotrophic Lateral Sclerosis (ALS)2
2CompletedTreatmentAmyotrophic Lateral Sclerosis (ALS)4
2CompletedTreatmentIntermittent Claudication / Peripheral Arterial Disease (PAD)1
2TerminatedTreatmentMyasthenia Gravis1

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 Solubility0.142 mg/mLALOGPS
logP1.3ALOGPS
logP2.3Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)10.42Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.12 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity62.44 m3·mol-1Chemaxon
Polarizability24.23 Å3Chemaxon
Number of Rings2Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0lk9-8970000000-b964ff18ec07cf2fb260
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-a6d2ec763e8cf0ba9399
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0920000000-b8f4aeb0f3d6964b8867
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0290000000-75c20559cb8cbae8393f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-6910000000-188d73df690e3b084919
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufu-2960000000-3df27475793d6883c4a9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fsl-6900000000-6e3b2c18747a14e4c233
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]-163.166415
predicted
DarkChem Lite v0.1.0
[M-H]-153.47908
predicted
DeepCCS 1.0 (2019)
[M+H]+164.046315
predicted
DarkChem Lite v0.1.0
[M+H]+155.83708
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.93024
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:36 / Updated at June 30, 2023 06:40