| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA560880
Max Phase: Preclinical
Molecular Formula: C20H19NOS
Molecular Weight: 321.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(Sc2ccc(C)cc2)c2ccccn2)cc1
Standard InChI: InChI=1S/C20H19NOS/c1-15-6-12-18(13-7-15)23-20(19-5-3-4-14-21-19)16-8-10-17(22-2)11-9-16/h3-14,20H,1-2H3
Standard InChI Key: VGFOOJYBHQGXCF-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 321.45 | Molecular Weight (Monoisotopic): 321.1187 | AlogP: 5.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 22.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.79 | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.28 |
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):