| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192994
Max Phase: Preclinical
Molecular Formula: C26H27N3O4S
Molecular Weight: 278.33
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)[n+]1nc(C)c(C)cc1c1cccn21.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
Standard InChI: InChI=1S/C17H16N3O.C9H12O3S/c1-11-9-16-14-5-4-8-19(14)15-7-6-13(21-3)10-17(15)20(16)18-12(11)2;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-10H,1-3H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1
Standard InChI Key: NKCRLXCBQBSJKN-UHFFFAOYSA-M
Associated Targets(Human)
THP-1 11052 Activities
Associated Targets(non-human)
Leishmania infantum 5912 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 278.33 | Molecular Weight (Monoisotopic): 278.1288 | AlogP: 2.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.63 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.41 | CX LogD: -0.41 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.40 | Np Likeness Score: -0.81 |
References
| 1. de Lucio H, García-Marín J, Sánchez-Alonso P, García-Soriano JC, Toro MÁ, Vaquero JJ, Gago F, Alajarín R, Jiménez-Ruiz A.. (2022) Pyridazino-pyrrolo-quinoxalinium salts as highly potent and selective leishmanicidal agents targeting trypanothione reductase., 227 [PMID:34695777] [10.1016/j.ejmech.2021.113915] |
Source
Source(1):