| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2314638
Max Phase: Preclinical
Molecular Formula: C32H44Cl2N2O2S2
Molecular Weight: 552.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCc1sc[n+](CCCCc2ccc3ccc(CCCC[n+]4csc(CCOC)c4C)cc3c2)c1C.[Cl-].[Cl-]
Standard InChI: InChI=1S/C32H44N2O2S2.2ClH/c1-25-31(15-19-35-3)37-23-33(25)17-7-5-9-27-11-13-29-14-12-28(22-30(29)21-27)10-6-8-18-34-24-38-32(26(34)2)16-20-36-4;;/h11-14,21-24H,5-10,15-20H2,1-4H3;2*1H/q+2;;/p-2
Standard InChI Key: XCALOSPQBSKYMJ-UHFFFAOYSA-L
Associated Targets(Human)
Jurkat 10389 Activities
Associated Targets(non-human)
Plasmodium vinckei petteri 380 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 552.85 | Molecular Weight (Monoisotopic): 552.2833 | AlogP: 6.58 | #Rotatable Bonds: 16 |
| Polar Surface Area: 26.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.05 | CX LogD: -0.05 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.12 | Np Likeness Score: -0.04 |
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):