General
Preferred name
PD055547
Synonyms
7-methylxanthine ()
Methyl xanthine ()
NSC-7861 ()
Heteroxanthine ()
P&D ID
PD055547
CAS
552-62-5
Tags
available
drug candidate
Drug Status
investigational
Max Phase
2.0
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
5
Cayman Chemical Bioactives
ChEMBL Drugs
Drug Repurposing Hub
MedChem Express Bioactive Compound Library
ReFrame library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
31
Properties
(calculated by RDKit )
Molecular Weight
166.05
Hydrogen Bond Acceptors
6
Hydrogen Bond Donors
2
Rotatable Bonds
0
Ring Count
2
Aromatic Ring Count
2
cLogP
-0.23
TPSA
84.06
Fraction CSP3
0.17
Chiral centers
0.0
Largest ring
6.0
QED
0.56
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
MOA
Adenosine Receptor antagonist
Pathway
Metabolic Enzyme/Protease
Target
Endogenous Metabolite
Source data
