| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2314626
Max Phase: Preclinical
Molecular Formula: C31H40Cl2N2O4S2
Molecular Weight: 568.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCc1sc[n+](CCOc2ccc(Cc3ccc(OCC[n+]4csc(CCOC)c4C)cc3)cc2)c1C.[Cl-].[Cl-]
Standard InChI: InChI=1S/C31H40N2O4S2.2ClH/c1-24-30(13-17-34-3)38-22-32(24)15-19-36-28-9-5-26(6-10-28)21-27-7-11-29(12-8-27)37-20-16-33-23-39-31(25(33)2)14-18-35-4;;/h5-12,22-23H,13-21H2,1-4H3;2*1H/q+2;;/p-2
Standard InChI Key: JHMVGMPHXDMMJY-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: 568.81 | Molecular Weight (Monoisotopic): 568.2419 | AlogP: 5.13 | #Rotatable Bonds: 16 |
| 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: -1.47 | CX LogD: -1.47 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.18 | Np Likeness Score: -0.21 |
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):