| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1181887
Max Phase: Preclinical
Molecular Formula: C20H34N2O2S2+2
Molecular Weight: 398.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CCOCCCCCCOCCc2sc[n+](C)c2C)sc[n+]1C
Standard InChI: InChI=1S/C20H34N2O2S2/c1-17-19(25-15-21(17)3)9-13-23-11-7-5-6-8-12-24-14-10-20-18(2)22(4)16-26-20/h15-16H,5-14H2,1-4H3/q+2
Standard InChI Key: BRUHGASDMZNFBK-UHFFFAOYSA-N
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 |
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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: 398.64 | Molecular Weight (Monoisotopic): 398.2051 | AlogP: 3.45 | #Rotatable Bonds: 13 |
| Polar Surface Area: 26.22 | 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: | CX LogP: -3.58 | CX LogD: -3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -0.15 |
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):