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ID: ALA550408
Max Phase: Preclinical
Molecular Formula: C19H17NOS
Molecular Weight: 307.42
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-((4-Methoxyphenyl)(Phenylthio)Methyl)Pyridine
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc(C(Sc2ccccc2)c2cccnc2)cc1
Standard InChI: InChI=1S/C19H17NOS/c1-21-17-11-9-15(10-12-17)19(16-6-5-13-20-14-16)22-18-7-3-2-4-8-18/h2-14,19H,1H3
Standard InChI Key: YPZVNIWZTCHCDE-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
Associated Targets(non-human)
Histidine-rich protein 528 Activities
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Plasmodium falciparum 966862 Activities
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Plasmodium yoelii 6656 Activities
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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: 307.42 | Molecular Weight (Monoisotopic): 307.1031 | AlogP: 4.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 22.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.79 | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -1.05 |
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):