| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2332873
Max Phase: Preclinical
Molecular Formula: C16H31N3O4
Molecular Weight: 329.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCN=C1NC2C(O)C(O)C(O)C(O)C2N1
Standard InChI: InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-9-17-16-18-10-11(19-16)13(21)15(23)14(22)12(10)20/h10-15,20-23H,2-9H2,1H3,(H2,17,18,19)
Standard InChI Key: RTWZOZBPCNMFRA-UHFFFAOYSA-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: 329.44 | Molecular Weight (Monoisotopic): 329.2315 | AlogP: -0.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 117.34 | Molecular Species: BASE | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.64 | CX Basic pKa: 10.26 | CX LogP: 0.34 | CX LogD: -1.94 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.33 | Np Likeness Score: 0.73 |
References
| 1. Boyd RE, Lee G, Rybczynski P, Benjamin ER, Khanna R, Wustman BA, Valenzano KJ.. (2013) Pharmacological chaperones as therapeutics for lysosomal storage diseases., 56 (7): [PMID:23363020] [10.1021/jm301557k] |
Source
Source(1):