| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649515
Max Phase: Preclinical
Molecular Formula: C12H12N4O2S2
Molecular Weight: 308.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)Cc2c(sc3nc4[nH][nH]c(=S)n4c(=O)c23)CO1
Standard InChI: InChI=1S/C12H12N4O2S2/c1-12(2)3-5-6(4-18-12)20-8-7(5)9(17)16-10(13-8)14-15-11(16)19/h3-4H2,1-2H3,(H,13,14)(H,15,19)
Standard InChI Key: RARHKHBRYZGGAS-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: 308.39 | Molecular Weight (Monoisotopic): 308.0402 | AlogP: 2.15 | #Rotatable Bonds: 0 |
| Polar Surface Area: 75.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.17 | CX Basic pKa: 3.21 | CX LogP: 2.24 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -1.59 |
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):