You can:
Name | 8-Phenyltheophylline |
---|---|
Molecular formula | C13H12N4O2 |
IUPAC name | 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione |
Molecular weight | 256.265 |
Hydrogen bond acceptor | 3 |
Hydrogen bond donor | 1 |
XlogP | 2.2 |
Synonyms | CCG-204999 FT-0633195 MFCD00005582 NCGC00094228-02 PDSP1_000322 [ Show all ] |
Inchi Key | PJFMAVHETLRJHJ-UHFFFAOYSA-N |
Inchi ID | InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15) |
PubChem CID | 1922 |
ChEMBL | CHEMBL62350 |
IUPHAR | N/A |
BindingDB | 82015 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand satisfies Lipinski's rule of five. |
Parameter | Value | Reference | Database source |
---|---|---|---|
IC50 | 454.0 nM | PMID11170626 | BindingDB,ChEMBL |
Ki | <10000.0 nM | PMID2997628 | BindingDB |
Ki | 848.0 nM | PMID3010074 | BindingDB |
zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417