| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4177098
Max Phase: Preclinical
Molecular Formula: C17H15ClN2O2S
Molecular Weight: 346.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(S(=O)(=O)Nc2cccc3cccnc23)c(C)cc1Cl
Standard InChI: InChI=1S/C17H15ClN2O2S/c1-11-10-16(12(2)9-14(11)18)23(21,22)20-15-7-3-5-13-6-4-8-19-17(13)15/h3-10,20H,1-2H3
Standard InChI Key: QVWPUUMCGHEGHL-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: 346.84 | Molecular Weight (Monoisotopic): 346.0543 | AlogP: 4.31 | #Rotatable Bonds: 3 |
| 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: 7.07 | CX Basic pKa: 3.68 | CX LogP: 4.25 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -2.02 |
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):