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ID: ALA3357408
Max Phase: Preclinical
Molecular Formula: C19H17NO2S
Molecular Weight: 323.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2c(c1)C(=O)CC(c1c[nH]c3ccc(O)cc13)S2
Standard InChI: InChI=1S/C19H17NO2S/c1-10-5-11(2)19-14(6-10)17(22)8-18(23-19)15-9-20-16-4-3-12(21)7-13(15)16/h3-7,9,18,20-21H,8H2,1-2H3
Standard InChI Key: PCPNAHCUGCNBHW-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: 323.42 | Molecular Weight (Monoisotopic): 323.0980 | AlogP: 4.91 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.55 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.49 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: 0.25 |
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):