| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649752
Max Phase: Preclinical
Molecular Formula: C17H13N3O3
Molecular Weight: 307.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(-c2nnc(Cc3cc4ccccc4[nH]3)o2)cc1O
Standard InChI: InChI=1S/C17H13N3O3/c21-14-6-5-11(8-15(14)22)17-20-19-16(23-17)9-12-7-10-3-1-2-4-13(10)18-12/h1-8,18,21-22H,9H2
Standard InChI Key: XCDZSIQSEADCEO-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: 307.31 | Molecular Weight (Monoisotopic): 307.0957 | AlogP: 3.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.44 | CX Basic pKa: | CX LogP: 2.35 | CX LogD: 2.31 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -0.73 |
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):