| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 1st, 2006 | 27 | No |
Popular Name: PD 169316 PD 169316
Find On: PubMed — Wikipedia — Google
CAS Numbers: 152121-53-4 , [152121-53-4]
4-(4-FLUOROPHENYL)-2-(4-NITROPHENYL)-5-(4-PYRIDYL)-1H-IMIDAZOLE
4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine
| 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) | 4.22 | 10.93 | -10.99 | 1 | 6 | 0 | 87 | 360.348 | 4 | ↓ |
| Ref Reference (pH 7) | 4.22 | 10.58 | -13.35 | 1 | 6 | 0 | 87 | 360.348 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | >98% | Fluorochem |
| Indications | anticancer | KeyOrganics Bioactives |
| PUBCHEM_PATENT_ID | EP0623126A1; EP0959885A1; US5656644; US5686455; US5916891; WO1993014081A1; WO1998022108A1; WO2000023072A1; WO2000061576A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic | Eukaryotes | 8000 | 0.26 | Binding ≤ 10μM |
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic | Eukaryotes | 50 | 0.38 | Functional ≤ 10μM |
| Z100081-1-O | PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other | Other | 50 | 0.38 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 3162 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 8000 | 0.26 | Binding ≤ 10μM |
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 50 | 0.38 | Functional ≤ 10μM |
| Z100081 | Z100081 | PBMC (Peripheral Blood Mononuclear Cells) | 50 | 0.38 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 3162.27766 | 0.29 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Synthesis of 5-eicosatetraenoic acids | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Synthesis of Lipoxins (LX) |
No pre-computed analogs available. Try a structural similarity search.