Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| June 26th, 2008 |
27 |
Yes
|
Popular Name:
(E)-1,3-Dimethyl-8-(2-(2,3,4-trimethoxyphenyl)ethenyl)-3,7-dihydro-1H-purine-2,6-dione; (E)-8-(2,3,4-Trimethoxystyryl)theophylline; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(2,3,4-trimethoxyphenyl)ethenyl)-, (E)-; LS-126956
(E)-1,3-Dimethyl-8-(2-(2,3,4-tri…
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Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
2.13 |
6.67 |
-15.09 |
1 |
9 |
0 |
100 |
372.381 |
5 |
↓
|
|
Mid
Mid (pH 6-8)
|
2.13 |
7.09 |
-47.03 |
2 |
9 |
1 |
102 |
373.389 |
5 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
AA2AR-1-E |
Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1610 |
0.30 |
Binding ≤ 10μM
|
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1610 |
0.30 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Adenosine P1 receptors |
|
|
G alpha (s) signalling events |
|
|
NGF-independant TRKA activation |
|
No pre-computed analogs available. Try a structural similarity search.
