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ID: ALA550607
Max Phase: Preclinical
Molecular Formula: C23H19NOS
Molecular Weight: 357.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(Sc2ccc3ccccc3c2)c2cccnc2)cc1
Standard InChI: InChI=1S/C23H19NOS/c1-25-21-11-8-18(9-12-21)23(20-7-4-14-24-16-20)26-22-13-10-17-5-2-3-6-19(17)15-22/h2-16,23H,1H3
Standard InChI Key: JGVRYGGYUBWTQV-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: 357.48 | Molecular Weight (Monoisotopic): 357.1187 | AlogP: 6.13 | #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: 4.79 | CX LogP: 5.52 | CX LogD: 5.52 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -0.97 |
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):