| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643490
Max Phase: Preclinical
Molecular Formula: C15H22N2O4
Molecular Weight: 294.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)N[C@@H]1Cc1ccccc1
Standard InChI: InChI=1S/C15H22N2O4/c1-9(19)16-13-11(7-10-5-3-2-4-6-10)17-12(8-18)14(20)15(13)21/h2-6,11-15,17-18,20-21H,7-8H2,1H3,(H,16,19)/t11-,12+,13-,14-,15-/m1/s1
Standard InChI Key: WGWXXJSKKQABEE-XLWJZTARSA-N
Associated Targets(non-human)
Beta-glucuronidase 93 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 294.35 | Molecular Weight (Monoisotopic): 294.1580 | AlogP: -1.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 7.73 | CX LogP: -1.10 | CX LogD: -1.59 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: 1.14 |
References
| 1. Awolade P, Cele N, Kerru N, Gummidi L, Oluwakemi E, Singh P.. (2020) Therapeutic significance of β-glucuronidase activity and its inhibitors: A review., 187 [PMID:31835168] [10.1016/j.ejmech.2019.111921] |
Source
Source(1):