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CK-586   Click here for help

GtoPdb Ligand ID: 13526

Synonyms: CK-4021586 | CK586 | compound 4 [WO2022187501A1]
Compound class: Synthetic organic
Comment: CK-586 (CK-4021586) is an oral cardiac myosin inhibitor [2]. It is one of the compounds claimed in Cytokinetics' patent WO2022187501A1 [1]. The name to structure was confirmed during the 'First Time disclosures' session at the ACS Spring 2025 meeting in San Diego.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 60.93
Molecular weight 405.44
XLogP 0.64
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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Canonical SMILES C[C@H]1CC[C@@H](CC1)N2CC(=O)N(CC3=CC=C(C(=C3)F)F)C4(CN(C4)C([H])=O)C2=O
Isomeric SMILES [H]C(=O)N1CC2(C1)N(CC3=CC=C(F)C(F)=C3)C(=O)CN([C@H]4CC[C@H](C)CC4)C2=O
InChI InChI=1S/C21H25F2N3O3/c1-14-2-5-16(6-3-14)25-10-19(28)26(9-15-4-7-17(22)18(23)8-15)21(20(25)29)11-24(12-21)13-27/h4,7-8,13-14,16H,2-3,5-6,9-12H2,1H3/t14-,16-
InChI Key HLMGUFOCTBBSLK-KOMQPUFPSA-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/)

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Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel