| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252856
Max Phase: Preclinical
Molecular Formula: C8H7N3O3S
Molecular Weight: 225.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1nnc(-c2ccncc2)o1
Standard InChI: InChI=1S/C8H7N3O3S/c1-15(12,13)8-11-10-7(14-8)6-2-4-9-5-3-6/h2-5H,1H3
Standard InChI Key: QETSJTSJLMJERJ-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 |
|---|
Properties
| Molecular Weight: 225.23 | Molecular Weight (Monoisotopic): 225.0208 | AlogP: 0.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.25 | CX LogP: -0.71 | CX LogD: -0.71 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.74 | Np Likeness Score: -1.24 |
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):