Details of the Drug

General Information of Drug (ID: DMJ9ZIY)

Drug Name
CK-2017357
Synonyms
Tirasemtiv; 1005491-05-3; Tirasemtiv(CK-2017357); CK-2017357; UNII-G8WSM7R635; G8WSM7R635; 5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one; CK 2017357; 6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol; 2H-Imidazo[4,5-b]pyrazin-2-one, 1-(1-ethylpropyl)-6-ethynyl-1,3-dihydro-;2H-Imidazo[4,5-b]pyrazin-2-one, 1-(1-ethylpropyl)-6-ethynyl-1,3-dihydro-; Tirasemtiv [USAN:INN]; Tirasemtiv (USAN/INN); SCHEMBL976988; GTPL8280; tiraseMtiv (CK-2017357); CHEMBL3039529; EX-A367; DTXSID90143379; RSQGZEAXODVTOL-UHFFFAOYSA-N
Indication
Disease Entry ICD 11 Status REF
Amyotrophic lateral sclerosis 8B60.0 Phase 3 [1]
Muscle fatigue FB32.5 Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 230.27
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H14N4O
IUPAC Name
5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one
Canonical SMILES
CCC(CC)N1C2=NC(=CN=C2NC1=O)C#C
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)
InChIKey
RSQGZEAXODVTOL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23729157
ChEBI ID
CHEMBL3039529
CAS Number
1005491-05-3
UNII
G8WSM7R635
DrugBank ID
DB12209
TTD ID
D07EBF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fast skeletal muscle troponin complex (TNNC2) TTYUMF5 TNNC2_HUMAN Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Amyotrophic lateral sclerosis
ICD Disease Classification 8B60.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Fast skeletal muscle troponin complex (TNNC2) DTT TNNC2 3.79E-01 0.02 0.14
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8280).
3 Activation of fast skeletal muscle troponin as a potential therapeutic approach for treating neuromuscular diseases. Nat Med. 2012 Feb 19;18(3):452-5.