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ID: ALA3357396
Max Phase: Preclinical
Molecular Formula: C17H12ClNOS
Molecular Weight: 313.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC(c2c[nH]c3ccccc23)Sc2ccc(Cl)cc21
Standard InChI: InChI=1S/C17H12ClNOS/c18-10-5-6-16-12(7-10)15(20)8-17(21-16)13-9-19-14-4-2-1-3-11(13)14/h1-7,9,17,19H,8H2
Standard InChI Key: WZESXKIADXVSGI-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: 313.81 | Molecular Weight (Monoisotopic): 313.0328 | AlogP: 5.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.86 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -0.38 |
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):