| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206995
Max Phase: Preclinical
Molecular Formula: C20H28N2S
Molecular Weight: 328.52
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1CN1CCC(CN(C)Cc2ccsc2)CC1
Standard InChI: InChI=1S/C20H28N2S/c1-17-5-3-4-6-20(17)15-22-10-7-18(8-11-22)13-21(2)14-19-9-12-23-16-19/h3-6,9,12,16,18H,7-8,10-11,13-15H2,1-2H3
Standard InChI Key: CKHZVVBQFDGASJ-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: 328.52 | Molecular Weight (Monoisotopic): 328.1973 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.58 | CX LogP: 4.42 | CX LogD: 1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -2.38 |
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):