| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197236
Max Phase: Preclinical
Molecular Formula: C19H24Cl2N2S
Molecular Weight: 383.39
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccsc1)CC1CCN(Cc2cc(Cl)ccc2Cl)CC1
Standard InChI: InChI=1S/C19H24Cl2N2S/c1-22(12-16-6-9-24-14-16)11-15-4-7-23(8-5-15)13-17-10-18(20)2-3-19(17)21/h2-3,6,9-10,14-15H,4-5,7-8,11-13H2,1H3
Standard InChI Key: INOOUYKHTYXXRN-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: 383.39 | Molecular Weight (Monoisotopic): 382.1037 | AlogP: 5.40 | #Rotatable Bonds: 6 |
| 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: 9.14 | CX LogP: 5.12 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -2.64 |
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):