| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4174351
Max Phase: Preclinical
Molecular Formula: C15H10Cl2N2O2S
Molecular Weight: 353.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C15H10Cl2N2O2S/c16-11-5-6-15(13(17)8-11)22(20,21)19-12-7-10-3-1-2-4-14(10)18-9-12/h1-9,19H
Standard InChI Key: RBYBBGZNWRNJQD-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: 353.23 | Molecular Weight (Monoisotopic): 351.9840 | AlogP: 4.34 | #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: 6.68 | CX Basic pKa: 2.43 | CX LogP: 3.83 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -2.13 |
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):