| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4636276
Max Phase: Preclinical
Molecular Formula: C17H21N7S
Molecular Weight: 355.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1nc2sc3c(N4CCNCC4)nnnc3c2c2c1CCCC2
Standard InChI: InChI=1S/C17H21N7S/c1-18-15-11-5-3-2-4-10(11)12-13-14(25-17(12)20-15)16(22-23-21-13)24-8-6-19-7-9-24/h19H,2-9H2,1H3,(H,18,20)
Standard InChI Key: KOWHYIUBBFEWRP-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: 355.47 | Molecular Weight (Monoisotopic): 355.1579 | AlogP: 1.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.86 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.65 | CX LogP: 2.28 | CX LogD: 1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.27 |
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):