| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA97867
Max Phase: Preclinical
Molecular Formula: C28H38F3NO4S
Molecular Weight: 541.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1
Standard InChI: InChI=1S/C28H38F3NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-37(35,36)24-17-18-26(33)25(21-24)27(34)32-23-16-14-15-22(20-23)28(29,30)31/h14-18,20-21,33H,2-13,19H2,1H3,(H,32,34)
Standard InChI Key: UNUBDDZQLVZLDM-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: 541.68 | Molecular Weight (Monoisotopic): 541.2474 | AlogP: 8.14 | #Rotatable Bonds: 16 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.05 | CX Basic pKa: | CX LogP: 8.40 | CX LogD: 7.11 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: -1.20 |
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):