General
Preferred name
PD015130
Synonyms
1,3-Dimethyl-8-phenylxanthine ()
8-Phenyltheophylline ()
8-PHENYL THEOPHYLLINE ()
8-Phenyl-1,3-dimethylxanthine ()
8-PT ()
P&D ID
PD015130
CAS
961-45-5
Tags
available
drug candidate
Drug indication
Discovery agent
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Selective A1 adenosine receptor antagonist (LOPAC library)
Cell lines
0
Organisms
2
Compound Sets
3
DrugMAP
DMFGUCY
Ki Database
8-Phenyltheophylline
LOPAC library
External IDs
20
Properties
(calculated by RDKit )
Molecular Weight
256.1
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
1
Rotatable Bonds
1
Ring Count
3
Aromatic Ring Count
3
cLogP
0.63
TPSA
72.68
Fraction CSP3
0.15
Chiral centers
0.0
Largest ring
6.0
QED
0.69
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Selectivity
A1
Source data