| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2314645
Max Phase: Preclinical
Molecular Formula: C19H29Cl2N5OS2
Molecular Weight: 407.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCc1sc[n+](CCCc2cn(CCc3sc[n+](C)c3C)nn2)c1C.[Cl-].[Cl-]
Standard InChI: InChI=1S/C19H29N5OS2.2ClH/c1-15-18(26-13-22(15)3)7-10-24-12-17(20-21-24)6-5-9-23-14-27-19(16(23)2)8-11-25-4;;/h12-14H,5-11H2,1-4H3;2*1H/q+2;;/p-2
Standard InChI Key: QTZCYEVZWUOYMP-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 |
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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: 407.61 | Molecular Weight (Monoisotopic): 407.1803 | AlogP: 2.19 | #Rotatable Bonds: 10 |
| Polar Surface Area: 47.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.48 | CX LogP: -4.62 | CX LogD: -4.62 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -0.87 |
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):