| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 28 | Yes |
Popular Name: Istradefylline Istradefylline
Find On: PubMed — Wikipedia — Google
CAS Numbers: 155270-99-8 , [155270-99-8]
(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione
(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione
(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methylxanthine
155270-99-8; D04641; Istradefylline (JAN/USAN/INN)
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3,4-dimethoxyphenyl)ethenyl)-7-methyl-, (E)-
1H-Purine-2,6-dione, 8-((1E)-2-(3,4-dimethoxyphenyl)ethenyl)-1,3-diethyl-3,7-dihydro-7-methyl-
1H-Purine-2,6-dione,8-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione
8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-diethyl-3,7-dihydro-7-methyl-1H-purine-2,6-dione
8-[ -2- ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6 -dione
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
8-[2-(3,4-Dimethoxy-phenyl)-vinyl]-1,3-diethyl-7-methyl-3,7-dihydro-purine-2,6-dione
| 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) | 2.94 | 2.1 | -14.41 | 0 | 8 | 0 | 80 | 384.436 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
| Target | Adenosine Receptor | Selleck Chemicals |
| Target | Others | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3000 | 0.28 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 5 | 0.42 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 150 | 0.34 | Binding ≤ 1μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 13 | 0.39 | Binding ≤ 1μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 2.2 | 0.43 | Binding ≤ 1μM |
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 150 | 0.34 | Binding ≤ 10μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 3000 | 0.28 | Binding ≤ 10μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 13 | 0.39 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 2.2 | 0.43 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
No pre-computed analogs available. Try a structural similarity search.