αβ-methyleneADP

Ligand id: 5092

Name: αβ-methyleneADP

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 6
Rotatable bonds 6
Topological polar surface area 242.99
Molecular weight 425.05
XLogP -4.42
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Metabolite or derivative
IUPAC Name
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid
Synonyms
α,β-methyleneadenosine 5'-diphosphate (αβmeADP) | [αβCH2]ADP | AMP-CP | AMPCP
Database Links
CAS Registry No. 3768-14-7
ChEBI CHEBI:40730
ChEMBL Ligand CHEMBL583969
PubChem CID 92199
RCSB PDB Ligand A12, AP2
Search Google for chemical match using the InChIKey OLCWZBFDIYXLAA-IOSLPCCCSA-N
Search Google for chemicals with the same backbone OLCWZBFDIYXLAA
Search UniChem for chemical match using the InChIKey OLCWZBFDIYXLAA-IOSLPCCCSA-N
Search UniChem for chemicals with the same backbone OLCWZBFDIYXLAA
SynPHARM 13827 (in complex with Ecto-5'-Nucleotidase)
Comments
A CD73 inhibitor used to study adenosinergic signaling regulation via the CD73 ecto-5′-nucleotidase.
CD73 inhibition is being investigated as a novel cancer immunotherapy strategy [2].