| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA98980
Max Phase: Preclinical
Molecular Formula: C26H34N2O4S
Molecular Weight: 470.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C#N)cc2)c1
Standard InChI: InChI=1S/C26H34N2O4S/c1-2-3-4-5-6-7-8-9-10-11-18-33(31,32)23-16-17-25(29)24(19-23)26(30)28-22-14-12-21(20-27)13-15-22/h12-17,19,29H,2-11,18H2,1H3,(H,28,30)
Standard InChI Key: NAJMBELVXFAMBT-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: 470.64 | Molecular Weight (Monoisotopic): 470.2239 | AlogP: 6.21 | #Rotatable Bonds: 14 |
| Polar Surface Area: 107.26 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.50 | CX Basic pKa: | CX LogP: 6.49 | CX LogD: 4.82 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -1.25 |
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):