ID: ALA5172206
Chembl Id: CHEMBL5172206
PubChem CID: 142416478
Max Phase: Preclinical
Molecular Formula: C17H13ClFNO5S
Molecular Weight: 397.81
Associated Items:
Canonical SMILES: C=CC(=O)N(c1ccc(F)cc1Cl)S(=O)(=O)c1ccccc1C(=O)OC
Standard InChI: InChI=1S/C17H13ClFNO5S/c1-3-16(21)20(14-9-8-11(19)10-13(14)18)26(23,24)15-7-5-4-6-12(15)17(22)25-2/h3-10H,1H2,2H3
Standard InChI Key: QDVRHHOAPRWINL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 397.81 | Molecular Weight (Monoisotopic): 397.0187 | AlogP: 3.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -1.31 |
| 1. Zhang Y, Liang X, Bao X, Xiao W, Chen G.. (2022) Toll-like receptor 4 (TLR4) inhibitors: Current research and prospective., 235 [PMID:35307617] [10.1016/j.ejmech.2022.114291] |
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