| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA101466
Max Phase: Preclinical
Molecular Formula: C23H30N2O6S
Molecular Weight: 462.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
Standard InChI: InChI=1S/C23H30N2O6S/c1-2-3-4-5-6-7-8-9-16-32(30,31)20-14-15-22(26)21(17-20)23(27)24-18-10-12-19(13-11-18)25(28)29/h10-15,17,26H,2-9,16H2,1H3,(H,24,27)
Standard InChI Key: MFVHJWVSCJMZQA-UHFFFAOYSA-N
Associated Targets(non-human)
Actinomyces viscosus 309 Activities
Streptococcus mutans 2687 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 462.57 | Molecular Weight (Monoisotopic): 462.1825 | AlogP: 5.47 | #Rotatable Bonds: 13 |
| Polar Surface Area: 126.61 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.55 | CX Basic pKa: | CX LogP: 5.69 | CX LogD: 4.05 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.23 | Np Likeness Score: -1.30 |
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):