| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198212
Max Phase: Preclinical
Molecular Formula: C21H30N2OS
Molecular Weight: 358.55
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CCN1CCC(CN(C)Cc2ccsc2)CC1
Standard InChI: InChI=1S/C21H30N2OS/c1-22(16-19-10-14-25-17-19)15-18-7-11-23(12-8-18)13-9-20-5-3-4-6-21(20)24-2/h3-6,10,14,17-18H,7-9,11-13,15-16H2,1-2H3
Standard InChI Key: NRWWCDLYUHKSGM-UHFFFAOYSA-N
Associated Targets(non-human)
Salmonella typhimurium 15756 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 358.55 | Molecular Weight (Monoisotopic): 358.2079 | AlogP: 4.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 15.71 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.42 | CX LogP: 4.04 | CX LogD: 0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.97 |
References
| 1. Woolard KJ, Sandala JL, Melander RJ, Gunn JS, Melander C.. (2022) Development of small molecules that work cooperatively with ciprofloxacin to clear salmonella biofilms in a chronic gallbladder carriage model., 232 [PMID:35219950] [10.1016/j.ejmech.2022.114203] |
Source
Source(1):