ocadusertib   Click here for help

GtoPdb Ligand ID: 13504

Synonyms: compound I-30 [WO2021046407] | LY-3871801 | LY3871801 | R-552 | R552
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: The chemical structure for ocadusertib was obtained from WHO proposed INN list 131 (August 2024). The INN record describes the compound as a serine/threonine kinase inhibitor. A structure match in PubChem suggests that this is the INN for Eli Lilly/Rigel's clinical lead, RIPK1 inhibitor LY3871801, and confirmed by information provided on this pipeline page. Ocadusertib/LY3871801 is one of the structures claimed in patent WO2021046407A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 115.62
Molecular weight 459.5
XLogP 2.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C)(C#CC1=CC=C2C(=C1)N(C)C(=O)[C@H](CO2)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4)O
Isomeric SMILES CC(C)(C#CC1=CC2=C(C=C1)OC[C@@H](C(=O)N2C)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4)O
InChI InChI=1S/C25H25N5O4/c1-25(2,33)12-11-17-9-10-20-19(13-17)30(3)24(32)18(15-34-20)26-23(31)22-27-21(28-29-22)14-16-7-5-4-6-8-16/h4-10,13,18,33H,14-15H2,1-3H3,(H,26,31)(H,27,28,29)/t18-/m0/s1
InChI Key SQBZJKIINNRUFC-SFHVURJKSA-N