| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648615
Max Phase: Preclinical
Molecular Formula: C32H27N5OS
Molecular Weight: 529.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1NC(=S)NNC(=O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
Standard InChI: InChI=1S/C32H27N5OS/c1-20-8-2-5-11-27(20)35-32(39)37-36-31(38)22-16-14-21(15-17-22)30(25-18-33-28-12-6-3-9-23(25)28)26-19-34-29-13-7-4-10-24(26)29/h2-19,30,33-34H,1H3,(H,36,38)(H2,35,37,39)
Standard InChI Key: WSCDEDDWJHTOLB-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: 529.67 | Molecular Weight (Monoisotopic): 529.1936 | AlogP: 6.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.74 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.99 | CX Basic pKa: | CX LogP: 7.26 | CX LogD: 7.25 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.13 | Np Likeness Score: -1.12 |
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):