AZD2461   Click here for help

GtoPdb Ligand ID: 8472

Synonyms: AZD 2461 | AZD-2461
Compound class: Synthetic organic
Comment: AZD2461 is an inhibitor of poly(ADP-ribose)polymerase (PARP) enzymes. AZD2461 is compound 2b in patent WO2009093032 A1 [3].

AZD2461 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 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 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 75.29
Molecular weight 395.16
XLogP 3.16
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 COC1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
Isomeric SMILES COC1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)
InChI Key HYNBNUYQTQIHJK-UHFFFAOYSA-N
No information available.
Summary of Clinical Use Click here for help
AZD2461 has reached Phase 1 clinical trial in patients with refractory solid tumors (NCT01247168).
Mechanism Of Action and Pharmacodynamic Effects Click here for help
PARP inhibitors are being investigated clinically as some cancers become dependent on PARP when other DNA repair mechanisms are defective (eg in BRCA mutated breast cancer cells). In suceptible tumour cells, inhibiting PARP activity causes the accumulation of double strand DNA breaks and this leads to cell death. PARP inhibitors may also be effective in other conditions [1] and may be effective against tumours harbouring mutations in the tumor suppressor protein PTEN.