AB928   

GtoPdb Ligand ID: 11154

Synonyms: AB-928
Compound class: Synthetic organic
Comment: AB928 is an oral dual antagonist of the adenosine 2A and 2B receptor isoforms [4]. It was developed to counteract adenosine-mediated immune suppression in the tumour microenvironment by targeting A2AR-expressing T and NK cells and A2A/2BR-expressing myeloid cells.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 139.42
Molecular weight 426.19
XLogP 2.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1cccc(c1C)c1nc(N)nc(c1)c1nnn(c1)Cc1cccc(n1)C(O)(C)C
Isomeric SMILES N#Cc1cccc(c1C)c1nc(N)nc(c1)c1nnn(c1)Cc1cccc(n1)C(O)(C)C
InChI InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)
InChI Key BUXIAWLTBSXYSW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
Synonyms
AB-928
Database Links
CAS Registry No. 2239273-34-6 (source: ChemIDplus)
GtoPdb PubChem SID 434122214
PubChem CID 135242184
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