| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA318622
Max Phase: Preclinical
Molecular Formula: C15H12F3NO4S
Molecular Weight: 359.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
Standard InChI: InChI=1S/C15H12F3NO4S/c1-24(22,23)11-6-7-13(20)12(8-11)14(21)19-10-4-2-9(3-5-10)15(16,17)18/h2-8,20H,1H3,(H,19,21)
Standard InChI Key: CAYKPDOPNHVIFD-UHFFFAOYSA-N
Associated Targets(non-human)
Actinomyces viscosus 309 Activities
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: 359.33 | Molecular Weight (Monoisotopic): 359.0439 | AlogP: 3.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.05 | CX Basic pKa: | CX LogP: 2.48 | CX LogD: 1.20 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -1.67 |
References
| 1. Clark MT, Coburn RA, Evans RT, Genco RJ.. (1986) 5-(Alkylsulfonyl)salicylanilides as potential dental antiplaque agents., 29 (1): [PMID:3941411] [10.1021/jm00151a004] |
Source
Source(1):