| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2314628
Max Phase: Preclinical
Molecular Formula: C30H38Br2N2O4S2
Molecular Weight: 554.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCc1sc[n+](CCOc2ccc(-c3ccc(OCC[n+]4csc(CCOC)c4C)cc3)cc2)c1C.[Br-].[Br-]
Standard InChI: InChI=1S/C30H38N2O4S2.2BrH/c1-23-29(13-17-33-3)37-21-31(23)15-19-35-27-9-5-25(6-10-27)26-7-11-28(12-8-26)36-20-16-32-22-38-30(24(32)2)14-18-34-4;;/h5-12,21-22H,13-20H2,1-4H3;2*1H/q+2;;/p-2
Standard InChI Key: CAQMIOGDHOTPIA-UHFFFAOYSA-L
Associated Targets(non-human)
Plasmodium vinckei petteri 380 Activities
Plasmodium falciparum 966862 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: 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: 554.78 | Molecular Weight (Monoisotopic): 554.2262 | AlogP: 5.20 | #Rotatable Bonds: 15 |
| Polar Surface Area: 44.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.91 | CX LogD: -1.91 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.19 | Np Likeness Score: -0.25 |
References
| 1. Caldarelli SA, El Fangour S, Wein S, Tran van Ba C, Périgaud C, Pellet A, Vial HJ, Peyrottes S.. (2013) New bis-thiazolium analogues as potential antimalarial agents: design, synthesis, and biological evaluation., 56 (2): [PMID:23289711] [10.1021/jm3014585] |
Source
Source(1):