| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 29 | No |
Popular Name: 1,7-Bis-(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one 1,7-Bis-(3,4-dimethoxyphenyl)-5-…
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CAS Numbers: 160096-59-3 , 917813-54-8 , [917813-54-8]
(1E,4E,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
1,7-Bis-(3,4-dimethoxy-phenyl)-5-hydroxy-hepta-1,4,6-trien-3-one
| 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) | 2.92 | 11.26 | -23.42 | 0 | 6 | 0 | 71 | 396.439 | 10 | ↓ |
| Hi High (pH 8-9.5) | 3.66 | 11.3 | -52.88 | 0 | 6 | -1 | 77 | 395.431 | 9 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50420-1-O | Trypanosoma Brucei Brucei (cluster #1 Of 7), Other | Other | 770 | 0.30 | Functional ≤ 10μM |
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 8400 | 0.25 | Functional ≤ 10μM |
| Z50460-1-O | Leishmania Major (cluster #1 Of 4), Other | Other | 2800 | 0.27 | Functional ≤ 10μM |
| Z50461-1-O | Leishmania Mexicana (cluster #1 Of 3), Other | Other | 10000 | 0.24 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 1070 | 0.29 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 5400 | 0.25 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 5900 | 0.25 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 3900 | 0.26 | Functional ≤ 10μM |
| Z81252-1-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other | Other | 4900 | 0.26 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50460 | Z50460 | Leishmania Major | 2800 | 0.27 | Functional ≤ 10μM |
| Z50461 | Z50461 | Leishmania Mexicana | 10000 | 0.24 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 1300 | 0.28 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 5400 | 0.25 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 4900 | 0.26 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 1100 | 0.29 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 7860 | 0.25 | Functional ≤ 10μM |
| Z50420 | Z50420 | Trypanosoma Brucei Brucei | 450 | 0.31 | Functional ≤ 10μM |
