| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275086
Max Phase: Preclinical
Molecular Formula: C17H14BrNO3S
Molecular Weight: 392.27
Associated Items:
Representations
Canonical SMILES: Cc1ccc2cccc(OS(=O)(=O)c3ccc(CBr)cc3)c2n1
Standard InChI: InChI=1S/C17H14BrNO3S/c1-12-5-8-14-3-2-4-16(17(14)19-12)22-23(20,21)15-9-6-13(11-18)7-10-15/h2-10H,11H2,1H3
Standard InChI Key: RKSYUIGBFVOPKX-UHFFFAOYSA-N
Associated Targets(Human)
Hep 3B2 2332 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 392.27 | Molecular Weight (Monoisotopic): 390.9878 | AlogP: 4.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.97 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: -1.07 |
References
| 1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M.. (2021) Recent contributions of quinolines to antimalarial and anticancer drug discovery research., 226 [PMID:34655985] [10.1016/j.ejmech.2021.113865] |
Source
Source(1):