| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA485840
Max Phase: Preclinical
Molecular Formula: C16H31NO6
Molecular Weight: 333.43
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): N-Carboxynonyldeoxynojirimycin
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCCCOC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Standard InChI: InChI=1S/C16H31NO6/c1-2-3-4-5-6-7-8-9-23-16(22)17-10-13(19)15(21)14(20)12(17)11-18/h12-15,18-21H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
Standard InChI Key: ZDKHIJYWALSAFU-LXTVHRRPSA-N
Associated Targets(Human)
Beta-glucosidase 258 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 333.43 | Molecular Weight (Monoisotopic): 333.2151 | AlogP: 0.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.89 | CX Basic pKa: | CX LogP: 0.89 | CX LogD: 0.89 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: 0.75 |
References
| 1. Walden CM, Sandhoff R, Chuang CC, Yildiz Y, Butters TD, Dwek RA, Platt FM, van der Spoel AC.. (2007) Accumulation of glucosylceramide in murine testis, caused by inhibition of beta-glucosidase 2: implications for spermatogenesis., 282 (45): [PMID:17848577] [10.1074/jbc.m702387200] |
Source
Source(1):