AZD1283   Click here for help

GtoPdb Ligand ID: 7360

Synonyms: AZD 1283 | AZD-1283
PDB Ligand
Compound class: Synthetic organic
Comment: Antagonist of P2Y12 developed as non-nucleoside analogue alternative to marketed inhibitors such as ticagrelor [1,4]. An antiplatelet agent that is orally bioavailable and has improved drug-like properties was discovered through optimization of AZD1283 [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 137.84
Molecular weight 470.16
XLogP 2.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccccc1
Isomeric SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccccc1
InChI InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)
InChI Key NEMHKCNXXRQYRF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 5-cyano-2-methyl-6-[4-(phenylmethylsulfonylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate
Synonyms Click here for help
AZD 1283 | AZD-1283
Database Links Click here for help
CAS Registry No. 919351-41-0 (source: Scifinder)
ChEMBL Ligand CHEMBL2419490
GtoPdb PubChem SID 178103932
PubChem CID 23649325
RCSB PDB Ligand AZJ
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Tocris
AZD 1283
Cat. No. 6085