| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649300
Max Phase: Preclinical
Molecular Formula: C21H25N3O3S
Molecular Weight: 399.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2cc(CN(CCCO)C(=S)NCc3ccco3)c(=O)[nH]c2c1C
Standard InChI: InChI=1S/C21H25N3O3S/c1-14-6-7-16-11-17(20(26)23-19(16)15(14)2)13-24(8-4-9-25)21(28)22-12-18-5-3-10-27-18/h3,5-7,10-11,25H,4,8-9,12-13H2,1-2H3,(H,22,28)(H,23,26)
Standard InChI Key: SISGSNKCPNSRDO-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: 399.52 | Molecular Weight (Monoisotopic): 399.1617 | AlogP: 3.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.54 | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.53 | 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):