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ID: ALA11343
Max Phase: Preclinical
Molecular Formula: C17H12O3S
Molecular Weight: 296.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(CO)=C(Sc2ccccc2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C17H12O3S/c18-10-14-15(19)12-8-4-5-9-13(12)16(20)17(14)21-11-6-2-1-3-7-11/h1-9,18H,10H2
Standard InChI Key: VMWFIXVTAJIVAX-UHFFFAOYSA-N
Associated Targets(non-human)
Candida albicans (78123 Activities)
Cryptococcus neoformans (21258 Activities)
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Tolypocladium inflatum (13 Activities)
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Trichophyton benhamiae (1686 Activities)
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Aspergillus fumigatus (16427 Activities)
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Microsporum canis (872 Activities)
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Trichophyton mentagrophytes (4846 Activities)
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Sporothrix schenckii (1580 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: 296.35 | Molecular Weight (Monoisotopic): 296.0507 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.95 | Np Likeness Score: 0.12 |
References
| 1. Tandon VK, Chhor RB, Singh RV, Rai S, Yadav DB.. (2004) Design, synthesis and evaluation of novel 1,4-naphthoquinone derivatives as antifungal and anticancer agents., 14 (5): [PMID:14980639] [10.1016/j.bmcl.2004.01.002] |
| 2. Kathiravan MK, Salake AB, Chothe AS, Dudhe PB, Watode RP, Mukta MS, Gadhwe S.. (2012) The biology and chemistry of antifungal agents: a review., 20 (19): [PMID:22902032] [10.1016/j.bmc.2012.04.045] |
Source
Source(1):