| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 22 | Yes |
Popular Name: 3-(3-(3-Hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one 3-(3-(3-Hydroxypiperidin-2-yl)-2…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 24159-07-7 , [24159-07-7]
| 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) | 0.02 | -2.96 | -43.45 | 3 | 6 | 1 | 88 | 302.354 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0098589A1; EP0154895A2; EP0154895B1; EP0831806A1; US4183931; US4632926; US4725599; US4762838; US4797486; US4849518; US4920224; US5270037; WO1993012795A1; WO1996040108A1; WO2000052005A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100498-2-O | Hepatocytes (cluster #2 Of 2), Other | Other | 169 | 0.43 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 2 | 0.55 | Functional ≤ 10μM |
| Z80136-1-O | FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other | Other | 170 | 0.43 | Functional ≤ 10μM |
| Z80136-1-O | FM3A (Breast Carcinoma Cells) (cluster #1 Of 1), Other | Other | 170 | 0.43 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80136 | Z80136 | FM3A (Breast Carcinoma Cells) | 170 | 0.43 | Functional ≤ 10μM |
| Z100498 | Z100498 | Hepatocytes | 169 | 0.43 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 0.7 | 0.58 | Functional ≤ 10μM |
| Z80136 | Z80136 | FM3A (Breast Carcinoma Cells) | 170 | 0.43 | ADME/T ≤ 10μM |
