| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 10th, 2009 | 23 | Yes |
Popular Name: 6-Benzothiazolol, 5,7-dimethyl-2-(propylamino)-4-(3-pyridinylmethyl)- 6-Benzothiazolol, 5,7-dimethyl-2…
Find On: PubMed — Wikipedia — Google
CAS Number: 767258-15-1
| 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) | 4.39 | 6.83 | -11.38 | 2 | 4 | 0 | 58 | 327.453 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 4.39 | 7.28 | -39.6 | 3 | 4 | 1 | 59 | 328.461 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 4.39 | 7.2 | -35.04 | 3 | 4 | 1 | 59 | 328.461 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 4.39 | 7.65 | -84.55 | 4 | 4 | 2 | 61 | 329.469 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0507318A1; EP0507318B1; US5300518; US5420144; US5635519 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-2-E | Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic | Eukaryotes | 100 | 0.43 | Functional ≤ 10μM |
| THAS-1-E | Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 90 | 0.43 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 100 | 0.43 | Functional ≤ 10μM |
| THAS_RAT | P49430 | Thromboxane-A Synthase, Rat | 90 | 0.43 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Eicosanoids | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
