| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4099495
Max Phase: Preclinical
Molecular Formula: C11H23NO3
Molecular Weight: 217.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
Standard InChI: InChI=1S/C11H23NO3/c1-2-3-4-5-9-8(7-13)11(15)10(14)6-12-9/h8-15H,2-7H2,1H3/t8-,9-,10+,11-/m0/s1
Standard InChI Key: HEXGKPRMUKYMCW-MMWGEVLESA-N
Associated Targets(Human)
Beta-galactosidase 339 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: 217.31 | Molecular Weight (Monoisotopic): 217.1678 | AlogP: -0.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.51 | CX Basic pKa: 9.08 | CX LogP: 0.01 | CX LogD: -1.67 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.48 | Np Likeness Score: 2.09 |
References
| 1. Front S, Biela-Banaś A, Burda P, Ballhausen D, Higaki K, Caciotti A, Morrone A, Charollais-Thoenig J, Gallienne E, Demotz S, Martin OR.. (2017) (5aR)-5a-C-Pentyl-4-epi-isofagomine: A powerful inhibitor of lysosomal β-galactosidase and a remarkable chaperone for mutations associated with GM1-gangliosidosis and Morquio disease type B., 126 [PMID:27750150] [10.1016/j.ejmech.2016.09.095] |
Source
Source(1):