reldesemtiv   Click here for help

GtoPdb Ligand ID: 11801

Synonyms: CK-107 | CK-2127107 | CK2127107
Compound class: Synthetic organic
Comment: Reldesemtiv (CK-2127107) is a second generation fast skeletal muscle troponin activator [1], that was designed to improve upon tirasemtiv. Reldesemtiv slows the rate of calcium release from the troponin complex, and sensitises the sarcomere to calcium which leads to increased contractility in fast skeletal muscle fibres. Like tirasemtiv, reldesemtiv was proposed to offer a therapeutic option for debilitating muscle weakness/muscle fatigue in diseases such as spinal muscular atrophy (SMA) and amyotrophic lateral sclerosis (ALS).

reldesemtiv is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 98.2
Molecular weight 384.15
XLogP 1.1
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES FC1CC(C1)(CNc1ncc(cn1)n1ccc(c1)C(=O)N)c1ncccc1F
Isomeric SMILES C1C(CC1(CNc1ncc(cn1)n1ccc(c1)C(=O)N)c1c(cccn1)F)F
InChI InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)
InChI Key MQXWPWOCXGARRK-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[2-[[3-fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide
International Nonproprietary Names Click here for help
INN number INN
10860 reldesemtiv
Synonyms Click here for help
CK-107 | CK-2127107 | CK2127107
Database Links Click here for help
ChEMBL Ligand CHEMBL4297600
DrugBank Ligand DB15256
GtoPdb PubChem SID 458923836
PubChem CID 67454400
Search Google for chemical match using the InChIKey MQXWPWOCXGARRK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MQXWPWOCXGARRK
Search PubMed clinical trials reldesemtiv
Search PubMed titles reldesemtiv
Search PubMed titles/abstracts reldesemtiv
UniChem Compound Search for chemical match using the InChIKey MQXWPWOCXGARRK-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MQXWPWOCXGARRK-UHFFFAOYSA-N

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MedChemExpress
Reldesemtiv (links to external site)
Cat. No. HY-109121
(Same CID)