| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 8th, 2009 | 25 | No |
Popular Name: (4S)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile (4S)-2-amino-4-(3,5-dimethoxyphe…
| 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) | 2.82 | 4.23 | -11.47 | 2 | 6 | 0 | 87 | 338.363 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 2.82 | 4.57 | -49.31 | 3 | 6 | 1 | 88 | 339.371 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80712-2-O | T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other | Other | 15 | 0.44 | Functional ≤ 10μM |
| Z80877-2-O | NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other | Other | 32 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80877 | Z80877 | NCI-H1299 (Non-small Cell Lung Carcinoma) | 32 | 0.42 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 15 | 0.44 | Functional ≤ 10μM |
