| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268190
Max Phase: Preclinical
Molecular Formula: C16H12BrNO3S
Molecular Weight: 378.25
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Oc1cccc2cccnc12)c1ccc(CBr)cc1
Standard InChI: InChI=1S/C16H12BrNO3S/c17-11-12-6-8-14(9-7-12)22(19,20)21-15-5-1-3-13-4-2-10-18-16(13)15/h1-10H,11H2
Standard InChI Key: RYYMTCCFFUYXJJ-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: 378.25 | Molecular Weight (Monoisotopic): 376.9721 | AlogP: 3.90 | #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: 2.34 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -0.98 |
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):