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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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species
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 CDK toolkit. 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 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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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.

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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
International Nonproprietary Names Click here for help
INN number INN
13241 ocadusertib
Synonyms Click here for help
compound I-30 [WO2021046407] | LY-3871801 | LY3871801 | R-552 | R552
Database Links Click here for help
CAS Registry No. 2382811-41-6 (source: WHO INN record)
GtoPdb PubChem SID 500839914
PubChem CID 146225852
Search Google for chemical match using the InChIKey SQBZJKIINNRUFC-SFHVURJKSA-N
Search Google for chemicals with the same backbone SQBZJKIINNRUFC
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Search PubMed titles/abstracts ocadusertib
UniChem Compound Search for chemical match using the InChIKey SQBZJKIINNRUFC-SFHVURJKSA-N
UniChem Connectivity Search for chemical match using the InChIKey SQBZJKIINNRUFC-SFHVURJKSA-N