| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA421017
Max Phase: Preclinical
Molecular Formula: C27H38N2O6S
Molecular Weight: 518.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
Standard InChI: InChI=1S/C27H38N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-36(34,35)24-18-19-26(30)25(21-24)27(31)28-22-14-16-23(17-15-22)29(32)33/h14-19,21,30H,2-13,20H2,1H3,(H,28,31)
Standard InChI Key: VRWPNXAVGNSXOJ-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: 518.68 | Molecular Weight (Monoisotopic): 518.2451 | AlogP: 7.03 | #Rotatable Bonds: 17 |
| Polar Surface Area: 126.61 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.55 | CX Basic pKa: | CX LogP: 7.46 | CX LogD: 5.83 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: -1.16 |
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):