| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2314625
Max Phase: Preclinical
Molecular Formula: C29H36Cl2N2O4S2
Molecular Weight: 540.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CCO)sc[n+]1CCOc1ccc(Cc2ccc(OCC[n+]3csc(CCO)c3C)cc2)cc1.[Cl-].[Cl-]
Standard InChI: InChI=1S/C29H36N2O4S2.2ClH/c1-22-28(11-15-32)36-20-30(22)13-17-34-26-7-3-24(4-8-26)19-25-5-9-27(10-6-25)35-18-14-31-21-37-29(12-16-33)23(31)2;;/h3-10,20-21,32-33H,11-19H2,1-2H3;2*1H/q+2;;/p-2
Standard InChI Key: CLQJYLMUESOGCF-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: 540.75 | Molecular Weight (Monoisotopic): 540.2106 | AlogP: 3.82 | #Rotatable Bonds: 14 |
| Polar Surface Area: 66.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -2.75 | CX LogD: -2.75 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -0.06 |
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):