| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA558528
Max Phase: Preclinical
Molecular Formula: C20H16N2OS2
Molecular Weight: 364.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(Sc2nc3ccccc3s2)c2cccnc2)cc1
Standard InChI: InChI=1S/C20H16N2OS2/c1-23-16-10-8-14(9-11-16)19(15-5-4-12-21-13-15)25-20-22-17-6-2-3-7-18(17)24-20/h2-13,19H,1H3
Standard InChI Key: BWXCRJRBGSICNQ-UHFFFAOYSA-N
Associated Targets(non-human)
Histidine-rich protein 528 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: 364.50 | Molecular Weight (Monoisotopic): 364.0704 | AlogP: 5.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.79 | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: -1.52 |
References
| 1. Kumar S, Das SK, Dey S, Maity P, Guha M, Choubey V, Panda G, Bandyopadhyay U.. (2008) Antiplasmodial activity of [(aryl)arylsulfanylmethyl]Pyridine., 52 (2): [PMID:18025110] [10.1128/aac.00898-07] |
Source
Source(1):