| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2332874
Max Phase: Preclinical
Molecular Formula: C16H23N3O4
Molecular Weight: 321.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC1C(O)C(O)C2NC(=NCCCc3ccccc3)NC2C1O
Standard InChI: InChI=1S/C16H23N3O4/c20-12-10-11(13(21)15(23)14(12)22)19-16(18-10)17-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10-15,20-23H,4,7-8H2,(H2,17,18,19)
Standard InChI Key: APEDQAQJDAPRQF-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: 321.38 | Molecular Weight (Monoisotopic): 321.1689 | AlogP: -1.64 | #Rotatable Bonds: 4 |
| 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: 10.41 | CX LogP: -0.75 | CX LogD: -3.06 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: 0.57 |
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):