| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208628
Max Phase: Preclinical
Molecular Formula: C20H26Cl2N2S
Molecular Weight: 397.42
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccsc1)CC1CCN(CCc2cccc(Cl)c2Cl)CC1
Standard InChI: InChI=1S/C20H26Cl2N2S/c1-23(14-17-8-12-25-15-17)13-16-5-9-24(10-6-16)11-7-18-3-2-4-19(21)20(18)22/h2-4,8,12,15-16H,5-7,9-11,13-14H2,1H3
Standard InChI Key: PYSGNFIZVILXQJ-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: 397.42 | Molecular Weight (Monoisotopic): 396.1194 | AlogP: 5.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.16 | CX LogP: 5.40 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -2.31 |
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):