| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 16th, 2009 | 21 | Yes |
Popular Name: N-(4-Methoxyphenyl)-N,2-dimethylquinazolin-4-amine N-(4-Methoxyphenyl)-N,2-dimethyl…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 827031-83-4 , 917369-31-4 , [827031-83-4]
917369-31-4; D10030; Verubulin hydrochloride (USAN)
| 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) | 3.60 | 8.9 | -26.67 | 1 | 4 | 1 | 40 | 280.351 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.61 | 8.48 | -10.2 | 0 | 4 | 0 | 38 | 279.343 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Indications | antineoplastic | KeyOrganics Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80712-7-O | T47D (Breast Carcinoma Cells) (cluster #7 Of 7), Other | Other | 2 | 0.58 | Functional ≤ 10μM |
| Z80928-5-O | HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other | Other | 3 | 0.57 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 3 | 0.57 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 2 | 0.58 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.