| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3357406
Max Phase: Preclinical
Molecular Formula: C19H17NOS
Molecular Weight: 307.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2c(c1)C(=O)CC(c1c[nH]c3ccccc13)S2
Standard InChI: InChI=1S/C19H17NOS/c1-11-7-12(2)19-14(8-11)17(21)9-18(22-19)15-10-20-16-6-4-3-5-13(15)16/h3-8,10,18,20H,9H2,1-2H3
Standard InChI Key: MZHFCBYTMMKUQL-UHFFFAOYSA-N
Associated Targets(non-human)
Candida albicans 78123 Activities
Cryptococcus neoformans 21258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mucor racemosus 46 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nannizzia gypsea 2039 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Epidermophyton floccosum 561 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 307.42 | Molecular Weight (Monoisotopic): 307.1031 | AlogP: 5.20 | #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: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: -0.03 |
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):