| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648669
Max Phase: Preclinical
Molecular Formula: C16H11ClFN3O
Molecular Weight: 315.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc(F)cc1)c1cc2cc(Cl)ccc2[nH]1
Standard InChI: InChI=1S/C16H11ClFN3O/c17-12-3-6-14-11(7-12)8-15(20-14)16(22)21-19-9-10-1-4-13(18)5-2-10/h1-9,20H,(H,21,22)/b19-9+
Standard InChI Key: BOYYAPVHEYMDRN-DJKKODMXSA-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: 315.74 | Molecular Weight (Monoisotopic): 315.0575 | AlogP: 3.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.89 | CX Basic pKa: 1.03 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: -2.14 |
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):