General
Preferred name
ACEFYLLINE
Synonyms
Theophyllineacetic acid ()
acetyloxytheophylline ()
Carboxymethyltheophylline ()
Theophylline-7-acetic acid ()
ACEFYLLINE PIPERAZINE ()
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline ()
Acephylline ()
Doxophylline metabolite m2 ()
Caffeine carboxylic acid ()
NSC-52996 ()
Etaphylline ()
Dynaphylline ()
Etafillina ()
Piperazine Theophylline Ethanoate ()
Epicophylline ()
Acepifylline ()
Etophylate ()
P&D ID
PD000487
CAS
18833-13-1
652-37-9
Tags
natural product
drug
available
Drug Status
experimental
approved
Max Phase
Phase 4
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
14
Cayman Chemical Bioactives
ChEMBL Approved Drugs
ChEMBL Drugs
Drug Repurposing Hub
DrugBank
DrugCentral
DrugCentral Approved Drugs
Enamine BioReference Compounds
MedChem Express Bioactive Compound Library
Prestwick Chemical Library
ReFrame library
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
The Spectrum Collection
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
36
Properties
(calculated by RDKit )
Molecular Weight
238.07
Hydrogen Bond Acceptors
7
Hydrogen Bond Donors
1
Rotatable Bonds
2
Ring Count
2
Aromatic Ring Count
2
cLogP
-1.48
TPSA
99.12
Fraction CSP3
0.33
Chiral centers
0.0
Largest ring
6.0
QED
0.69
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Pathway
Chromatin/Epigenetic
Apoptosis
GPCR/G protein
Metabolism
DNA Damage/DNA Repair
NF-??b
Epigenetics
Metabolic Enzyme/Protease
Target
A1
A2
A3
HDAC2
PDE4
PKA
TNF-??
ADORA1
Adenosine Receptor
Phosphodiesterase (PDE)
Protein Arginine Deiminase
Indication
asthma
MOA
Adenosine Receptor agonist
Source data
