| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4169346
Max Phase: Preclinical
Molecular Formula: C16H12BrNO4S
Molecular Weight: 394.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)cc1S(=O)(=O)Oc1cccc2cccnc12
Standard InChI: InChI=1S/C16H12BrNO4S/c1-21-13-8-7-12(17)10-15(13)23(19,20)22-14-6-2-4-11-5-3-9-18-16(11)14/h2-10H,1H3
Standard InChI Key: QINHMZQXLXBAAZ-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: 394.25 | Molecular Weight (Monoisotopic): 392.9670 | AlogP: 3.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.34 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -1.20 |
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):