| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638468
Max Phase: Preclinical
Molecular Formula: C17H19ClN6OS
Molecular Weight: 390.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)ccc3c2n1
Standard InChI: InChI=1S/C17H19ClN6OS/c18-17-21-13-11-1-2-12(23-7-9-25-10-8-23)20-16(11)26-14(13)15(22-17)24-5-3-19-4-6-24/h1-2,19H,3-10H2
Standard InChI Key: XBIGBMQWXAFZHZ-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-glucuronidase 93 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: 390.90 | Molecular Weight (Monoisotopic): 390.1030 | AlogP: 2.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.41 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 3.12 | CX LogD: 1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -1.81 |
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):