| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648629
Max Phase: Preclinical
Molecular Formula: C17H12FN3O
Molecular Weight: 293.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccccc1-c1nnc(Cc2cc3ccccc3[nH]2)o1
Standard InChI: InChI=1S/C17H12FN3O/c18-14-7-3-2-6-13(14)17-21-20-16(22-17)10-12-9-11-5-1-4-8-15(11)19-12/h1-9,19H,10H2
Standard InChI Key: VFPRLTHFYALXBN-UHFFFAOYSA-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: 293.30 | Molecular Weight (Monoisotopic): 293.0964 | AlogP: 3.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -1.62 |
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):