| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA238810
Max Phase: Preclinical
Molecular Formula: C19H12Cl3FN2O3S
Molecular Weight: 473.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(F)cc1)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C19H12Cl3FN2O3S/c20-11-1-7-15(19(26)24-13-4-2-12(23)3-5-13)18(9-11)25-29(27,28)14-6-8-16(21)17(22)10-14/h1-10,25H,(H,24,26)
Standard InChI Key: QKJRQGZQBGEOBB-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: 473.74 | Molecular Weight (Monoisotopic): 471.9618 | AlogP: 5.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.94 | CX Basic pKa: | CX LogP: 5.51 | CX LogD: 5.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -2.28 |
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):