| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648728
Max Phase: Preclinical
Molecular Formula: C20H19NO7
Molecular Weight: 385.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(O)c([C@@H]2CCC(=O)N2)c(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O
Standard InChI: InChI=1S/C20H19NO7/c1-27-20-18(26)15(11-6-7-14(24)21-11)17(25)16-12(23)8-13(28-19(16)20)9-2-4-10(22)5-3-9/h2-5,11,13,22,25-26H,6-8H2,1H3,(H,21,24)/t11-,13+/m0/s1
Standard InChI Key: NNFCXXSCWRAKDD-WCQYABFASA-N
Associated Targets(Human)
Beta-glucuronidase 537 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: 385.37 | Molecular Weight (Monoisotopic): 385.1162 | AlogP: 2.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 125.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.07 | CX Basic pKa: | CX LogP: 1.91 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: 1.63 |
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):