| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 15 | Yes |
Popular Name: Zavesca Zavesca
Find On: PubMed — Wikipedia — Google
CAS Numbers: 72599-27-0 , [210110-90-0] , [72599-27-0]
(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
1,5-Dideoxy-1,5-N-butylimino-D-glucitol
3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, (2R,3r,4R,5S)-
3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))-
72599-27-0; Brazaves (TN); D05032; Miglustat (JAN/USAN/INN); Zavesca (TN)
D-Glucitol, 1,5-(butylimino)-1,5-dideoxy-
| 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) | -0.72 | -4.65 | -34.04 | 5 | 5 | 1 | 85 | 220.289 | 4 | ↓ |
| Hi High (pH 8-9.5) | -0.72 | -4.19 | -42.06 | 4 | 5 | 0 | 88 | 219.281 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.31e+02 g/l | DrugBank-approved |
| Patent Database Links | US2004039016; US2005032841; US2007207222; US2007270350; WO2007100902; WO2007103687 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| B1WC34-1-E | Alpha-glucosidase II Beta Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5300 | 0.49 | Binding ≤ 10μM |
| B5THE3-1-E | Sucrase-isomaltase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 600 | 0.58 | Binding ≤ 10μM |
| D3ZAN3-1-E | Alpha-glucosidase II (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5300 | 0.49 | Binding ≤ 10μM |
| GBA2-1-E | Beta-glucosidase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 230 | 0.62 | Binding ≤ 10μM |
| GDE-1-E | Glycogen Debranching Enzyme (cluster #1 Of 1), Eukaryotic | Eukaryotes | 10000 | 0.47 | Binding ≤ 10μM |
| LYAG-1-E | Alpha-glucosidase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9000 | 0.47 | Binding ≤ 10μM |
| MGA-1-E | Maltase-glucoamylase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9000 | 0.47 | Binding ≤ 10μM |
| SUIS-1-E | Sucrase-isomaltase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 580 | 0.58 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBA2_HUMAN | Q9HCG7 | Beta-glucosidase, Human | 230 | 0.62 | Binding ≤ 1μM |
| LYAG_HUMAN | P10253 | Lysosomal Alpha-glucosidase, Human | 100 | 0.65 | Binding ≤ 1μM |
| GBA2_MOUSE | Q69ZF3 | Non-lysosomal Glucosylceramidase, Mouse | 140 | 0.64 | Binding ≤ 1μM |
| SUIS_RAT | P23739 | Sucrase-isomaltase, Rat | 580 | 0.58 | Binding ≤ 1μM |
| SUIS_HUMAN | P14410 | Sucrase-isomaltase, Human | 500 | 0.59 | Binding ≤ 1μM |
| B5THE3_MOUSE | B5THE3 | Sucrase-isomaltase, Mouse | 600 | 0.58 | Binding ≤ 1μM |
| D3ZAN3_RAT | D3ZAN3 | Alpha-glucosidase II, Rat | 3700 | 0.51 | Binding ≤ 10μM |
| B1WC34_RAT | B1WC34 | Alpha-glucosidase II Beta Subunit, Rat | 3700 | 0.51 | Binding ≤ 10μM |
| GBA2_HUMAN | Q9HCG7 | Beta-glucosidase, Human | 230 | 0.62 | Binding ≤ 10μM |
| GDE_HUMAN | P35573 | Glycogen Debranching Enzyme, Human | 10000 | 0.47 | Binding ≤ 10μM |
| LYAG_HUMAN | P10253 | Lysosomal Alpha-glucosidase, Human | 100 | 0.65 | Binding ≤ 10μM |
| LYAG_MOUSE | P70699 | Lysosomal Alpha-glucosidase, Mouse | 9000 | 0.47 | Binding ≤ 10μM |
| MGA_HUMAN | O43451 | Maltase-glucoamylase, Human | 2100 | 0.53 | Binding ≤ 10μM |
| GBA2_MOUSE | Q69ZF3 | Non-lysosomal Glucosylceramidase, Mouse | 140 | 0.64 | Binding ≤ 10μM |
| SUIS_RAT | P23739 | Sucrase-isomaltase, Rat | 2700 | 0.52 | Binding ≤ 10μM |
| SUIS_HUMAN | P14410 | Sucrase-isomaltase, Human | 500 | 0.59 | Binding ≤ 10μM |
| B5THE3_MOUSE | B5THE3 | Sucrase-isomaltase, Mouse | 600 | 0.58 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Advanced glycosylation endproduct receptor signaling | |
| Calnexin/calreticulin cycle | |
| Digestion of dietary carbohydrate | |
| Glycogen breakdown (glycogenolysis) | |
| Glycosphingolipid metabolism | |
| N-glycan trimming in the ER and Calnexin/Calreticulin cycle |
