| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273081
Max Phase: Preclinical
Molecular Formula: C18H10Br2N2O3S
Molecular Weight: 494.16
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Oc1c(Br)cc(Br)c2cccnc12)c1cccc2cccnc12
Standard InChI: InChI=1S/C18H10Br2N2O3S/c19-13-10-14(20)18(17-12(13)6-3-9-22-17)25-26(23,24)15-7-1-4-11-5-2-8-21-16(11)15/h1-10H
Standard InChI Key: NOBMCMOAONMCGH-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: 494.16 | Molecular Weight (Monoisotopic): 491.8779 | AlogP: 5.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.77 | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.37 | Np Likeness Score: -0.85 |
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):