| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649684
Max Phase: Preclinical
Molecular Formula: C22H17FN4O5S
Molecular Weight: 468.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3ccc(F)cc3)cc2)o1
Standard InChI: InChI=1S/C22H17FN4O5S/c1-31-19-5-3-2-4-18(19)22-26-25-21(32-22)15-8-6-14(7-9-15)20(28)24-27-33(29,30)17-12-10-16(23)11-13-17/h2-13,27H,1H3,(H,24,28)
Standard InChI Key: KFPCCKSCPNCHNG-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: 468.47 | Molecular Weight (Monoisotopic): 468.0904 | AlogP: 3.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.42 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.91 | CX Basic pKa: | CX LogP: 2.86 | CX LogD: 2.63 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -1.68 |
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):