| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2252855
Max Phase: Preclinical
Molecular Formula: C9H5F3N2O3S
Molecular Weight: 278.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1nnc(-c2ccc(F)c(F)c2F)o1
Standard InChI: InChI=1S/C9H5F3N2O3S/c1-18(15,16)9-14-13-8(17-9)4-2-3-5(10)7(12)6(4)11/h2-3H,1H3
Standard InChI Key: DLXJWGPGCHWLQB-UHFFFAOYSA-N
Associated Targets(non-human)
Cytospora 178 Activities
Fusarium oxysporum 3998 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 278.21 | Molecular Weight (Monoisotopic): 277.9973 | AlogP: 1.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.93 | CX LogD: 0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -1.47 |
References
| 1. Xu W, He J, He M, Han F, Chen X, Pan Z, Wang J, Tong M.. (2011) Synthesis and antifungal activity of novel sulfone derivatives containing 1,3,4-oxadiazole moieties., 16 (11): [PMID:22045041] [10.3390/molecules16119129] |
Source
Source(1):