EcoDrugPlus


Synonyms	CK-2017357 CK2017357 Tirasemtiv
Status
Molecule Category	Free-form
UNII	G8WSM7R635
EPA CompTox	DTXSID90143379

Synonyms

CK-2017357

CK2017357

Tirasemtiv

Status

Molecule Category

Free-form

UNII

G8WSM7R635

EPA CompTox

DTXSID90143379


InChI Key	RSQGZEAXODVTOL-UHFFFAOYSA-N
Smiles	C#Cc1cnc2nc(O)n(C(CC)CC)c2n1
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)

InChI Key

RSQGZEAXODVTOL-UHFFFAOYSA-N

Smiles

C#Cc1cnc2nc(O)n(C(CC)CC)c2n1

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)

Property Name	Value
Molecular Formula	C12H14N4O
Molecular Weight	230.27
AlogP	1.87
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	63.83
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H14N4O

Molecular Weight

230.27

AlogP

1.87

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

63.83

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

17.0

Mechanism of Action	Action	Reference
Fast skeletal troponin complex activator	ACTIVATOR	PubMed

Mechanism of Action

Action

Reference

Fast skeletal troponin complex activator

ACTIVATOR

PubMed

Resources	Reference
ChEMBL	CHEMBL3039529
DrugBank	DB12209
FDA SRS	G8WSM7R635
Guide to Pharmacology	8280
PDB	W97
PubChem	23729157
SureChEMBL	SCHEMBL976988
ZINC	ZINC000095627912

Resources

Reference

ChEMBL

CHEMBL3039529

DrugBank

DB12209

FDA SRS

G8WSM7R635

Guide to Pharmacology

PDB

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TIRASEMTIV

Structure

Physicochemical Descriptors

Pharmacology

Cross References