| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA240309
Max Phase: Preclinical
Molecular Formula: C19H11Cl4FN2O3S
Molecular Weight: 508.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C19H11Cl4FN2O3S/c20-10-1-6-18(26-30(28,29)12-3-4-14(21)15(22)9-12)13(7-10)19(27)25-11-2-5-17(24)16(23)8-11/h1-9,26H,(H,25,27)
Standard InChI Key: JPOZTPLEYKWVIN-UHFFFAOYSA-N
Associated Targets(non-human)
Yersinia pseudotuberculosis 544 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: 508.19 | Molecular Weight (Monoisotopic): 505.9229 | AlogP: 6.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.03 | CX Basic pKa: | CX LogP: 6.11 | CX LogD: 5.69 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -2.42 |
References
| 1. Kauppi AM, Andersson CD, Norberg HA, Sundin C, Linusson A, Elofsson M.. (2007) Inhibitors of type III secretion in Yersinia: design, synthesis and multivariate QSAR of 2-arylsulfonylamino-benzanilides., 15 (22): [PMID:17851084] [10.1016/j.bmc.2007.07.047] |
Source
Source(1):