| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5291161
Max Phase: Preclinical
Molecular Formula: C16H33NO5
Molecular Weight: 319.44
Associated Items:
Representations
Canonical SMILES: CC(C)(C)COCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
Standard InChI: InChI=1S/C16H33NO5/c1-16(2,3)11-22-8-6-4-5-7-17-9-13(19)15(21)14(20)12(17)10-18/h12-15,18-21H,4-11H2,1-3H3/t12-,13-,14+,15+/m0/s1
Standard InChI Key: UOILAQATIAPDMP-BYNSBNAKSA-N
Associated Targets(Human)
Beta-glucosidase 258 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 319.44 | Molecular Weight (Monoisotopic): 319.2359 | AlogP: -0.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 8.23 | CX LogP: 0.09 | CX LogD: -0.80 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: 0.61 |
References
| 1. Deng H, Lei Q, Wu Y, He Y, Li W.. (2020) Activity-based protein profiling: Recent advances in medicinal chemistry., 191 [PMID:32109778] [10.1016/j.ejmech.2020.112151] |
Source
Source(1):