| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 12th, 2008 | 23 | No |
Popular Name: (2E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (2E)-1-(4-aminophenyl)-3-(3,4,5-…
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CAS Numbers: , 1037642-78-6
(2E)-1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)-prop-2-en-1-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) | 2.52 | 6.29 | -13.26 | 2 | 5 | 0 | 71 | 313.353 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Warnings | IRRITANT | Matrix Scientific |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80136-2-O | FM3A (Breast Carcinoma Cells) (cluster #2 Of 6), Other | Other | 8800 | 0.31 | Functional ≤ 10μM |
| Z80193-1-O | L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other | Other | 7800 | 0.31 | Functional ≤ 10μM |
| Z81247-2-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other | Other | 6900 | 0.31 | Functional ≤ 10μM |
| Z80874-1-O | CEM (T-cell Leukemia) (cluster #1 Of 4), Other | Other | 2300 | 0.34 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80136 | Z80136 | FM3A (Breast Carcinoma Cells) | 8800 | 0.31 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 6900 | 0.31 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 7800 | 0.31 | Functional ≤ 10μM |
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 2300 | 0.34 | ADME/T ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.