| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4165742
Max Phase: Preclinical
Molecular Formula: C16H13BrN2O3S
Molecular Weight: 393.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)cc1S(=O)(=O)Nc1cccc2ncccc12
Standard InChI: InChI=1S/C16H13BrN2O3S/c1-22-15-8-7-11(17)10-16(15)23(20,21)19-14-6-2-5-13-12(14)4-3-9-18-13/h2-10,19H,1H3
Standard InChI Key: FFPDZZSMWYUJDM-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: 393.26 | Molecular Weight (Monoisotopic): 391.9830 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.73 | CX Basic pKa: 5.14 | CX LogP: 3.10 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.70 |
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):