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]
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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
CAS Number: 1005491-05-3
DrugBank ID: DB12209
TTD ID: D07EBF

Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.