| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA421014
Max Phase: Preclinical
Molecular Formula: C23H30BrNO4S
Molecular Weight: 496.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1
Standard InChI: InChI=1S/C23H30BrNO4S/c1-2-3-4-5-6-7-8-9-16-30(28,29)20-14-15-22(26)21(17-20)23(27)25-19-12-10-18(24)11-13-19/h10-15,17,26H,2-9,16H2,1H3,(H,25,27)
Standard InChI Key: UQJAQNVEZDKSNG-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: 496.47 | Molecular Weight (Monoisotopic): 495.1079 | AlogP: 6.32 | #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: 6.51 | CX LogD: 5.23 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: -1.15 |
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):