AZD9056   

GtoPdb Ligand ID: 7826

Synonyms: AZD 9056 | AZD-9056
Compound class: Synthetic organic
Comment: AZD9056 is a potent, selective, orally bioavailable P2X7 receptor antagonist.
This compound was in the AstraZeneca/NCATS repurposing list from 2012.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 61.36
Molecular weight 418.24
XLogP 5.41
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OCCCNCCCc1ccc(c(c1)C(=O)NCC12CC3CC(C2)CC(C1)C3)Cl
Isomeric SMILES OCCCNCCCc1ccc(c(c1)C(=O)NCC12CC3CC(C2)CC(C1)C3)Cl
InChI InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)
InChI Key HSQAARMBHJCUOK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide
Synonyms
AZD 9056 | AZD-9056
Database Links
CAS Registry No. 345304-65-6 (source: Scifinder)
GtoPdb PubChem SID 223366157
PubChem CID 10161381
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