| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4165915
Max Phase: Preclinical
Molecular Formula: C17H24N2O2S
Molecular Weight: 320.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCS(=O)(=O)Nc1cnc2ccccc2c1
Standard InChI: InChI=1S/C17H24N2O2S/c1-2-3-4-5-6-9-12-22(20,21)19-16-13-15-10-7-8-11-17(15)18-14-16/h7-8,10-11,13-14,19H,2-6,9,12H2,1H3
Standard InChI Key: FRNYIZBLSPXAGF-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: 320.46 | Molecular Weight (Monoisotopic): 320.1558 | AlogP: 4.34 | #Rotatable Bonds: 9 |
| 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: 9.21 | CX Basic pKa: 2.45 | CX LogP: 3.76 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -1.31 |
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):