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ID: ALA97879
Max Phase: Preclinical
Molecular Formula: C24H30F3NO4S
Molecular Weight: 485.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1
Standard InChI: InChI=1S/C24H30F3NO4S/c1-2-3-4-5-6-7-8-9-15-33(31,32)20-13-14-22(29)21(17-20)23(30)28-19-12-10-11-18(16-19)24(25,26)27/h10-14,16-17,29H,2-9,15H2,1H3,(H,28,30)
Standard InChI Key: UEPSDGFWYKNVLQ-UHFFFAOYSA-N
Associated Targets(non-human)
Actinomyces viscosus 309 Activities
Streptococcus mutans 2687 Activities
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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 |
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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: 485.57 | Molecular Weight (Monoisotopic): 485.1848 | AlogP: 6.58 | #Rotatable Bonds: 12 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.05 | CX Basic pKa: | CX LogP: 6.62 | CX LogD: 5.33 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -1.34 |
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):