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ID: ALA3357398
Max Phase: Preclinical
Molecular Formula: C18H14ClNOS
Molecular Weight: 327.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(C2CC(=O)c3cc(Cl)ccc3S2)c2ccccc21
Standard InChI: InChI=1S/C18H14ClNOS/c1-20-10-14(12-4-2-3-5-15(12)20)18-9-16(21)13-8-11(19)6-7-17(13)22-18/h2-8,10,18H,9H2,1H3
Standard InChI Key: SGHDHKJTMKYTQB-UHFFFAOYSA-N
Associated Targets(non-human)
Candida albicans 78123 Activities
Cryptococcus neoformans 21258 Activities
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Mucor racemosus 46 Activities
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Nannizzia gypsea 2039 Activities
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Epidermophyton floccosum 561 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: 327.84 | Molecular Weight (Monoisotopic): 327.0485 | AlogP: 5.25 | #Rotatable Bonds: 1 |
| Polar Surface Area: 22.00 | 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: | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -0.67 |
References
| 1. Song YL, Wu F, Zhang CC, Liang GC, Zhou G, Yu JJ.. (2015) Ionic liquid catalyzed synthesis of 2-(indole-3-yl)-thiochroman-4-ones and their novel antifungal activities., 25 (2): [PMID:25499881] [10.1016/j.bmcl.2014.11.056] |
Source
Source(1):