| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 10th, 2009 | 22 | Yes |
Popular Name: 6-Benzothiazolol, 5-methoxy-7-methyl-2-(methylamino)-4-(3-pyridinylmethyl)- 6-Benzothiazolol, 5-methoxy-7-me…
Find On: PubMed — Wikipedia — Google
CAS Number: 701195-92-8
| 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) | 3.12 | 5.06 | -12.37 | 2 | 5 | 0 | 67 | 315.398 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.12 | 5.51 | -36.56 | 3 | 5 | 1 | 69 | 316.406 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.12 | 5.43 | -33.26 | 3 | 5 | 1 | 69 | 316.406 | 4 | ↓ |
| 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 | 170 | 0.43 | Functional ≤ 10μM |
| THAS-1-E | Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1300 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 170 | 0.43 | Functional ≤ 10μM |
| THAS_RAT | P49430 | Thromboxane-A Synthase, Rat | 1300 | 0.37 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Eicosanoids | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
