| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4165502
Max Phase: Preclinical
Molecular Formula: C18H18N2O2S
Molecular Weight: 326.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1
Standard InChI: InChI=1S/C18H18N2O2S/c1-2-5-14-8-10-17(11-9-14)23(21,22)20-16-12-15-6-3-4-7-18(15)19-13-16/h3-4,6-13,20H,2,5H2,1H3
Standard InChI Key: OUYHGAMIDVMMIS-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-glucuronidase 291 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 326.42 | Molecular Weight (Monoisotopic): 326.1089 | AlogP: 3.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.38 | CX Basic pKa: 2.43 | CX LogP: 4.02 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -1.54 |
References
| 1. Bano B, Arshia, Khan KM, Kanwal, Fatima B, Taha M, Ismail NH, Wadood A, Ghufran M, Perveen S.. (2017) Synthesis, in vitro β-glucuronidase inhibitory potential and molecular docking studies of quinolines., 139 [PMID:28865280] [10.1016/j.ejmech.2017.08.052] |
Source
Source(1):