| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2024083
Max Phase: Preclinical
Molecular Formula: C10H9F3O5S
Molecular Weight: 298.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
Standard InChI: InChI=1S/C10H9F3O5S/c1-6(9(14)15)7-2-4-8(5-3-7)18-19(16,17)10(11,12)13/h2-6H,1H3,(H,14,15)/t6-/m0/s1
Standard InChI Key: NHVNEQGTEVFGPL-LURJTMIESA-N
Associated Targets(Human)
Interleukin-8 receptors, CXCR1/CXCR2 285 Activities
Interleukin-8 receptor B 3491 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 298.24 | Molecular Weight (Monoisotopic): 298.0123 | AlogP: 2.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.47 | CX Basic pKa: | CX LogP: 3.36 | CX LogD: -0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -0.24 |
References
| 1. Moriconi A, Bigogno C, Bianchini G, Caligiuri A, Resconi A, Dondio MG, D'Anniballe G, Allegretti M.. (2011) Aryltriflates as a Neglected Moiety in Medicinal Chemistry: A Case Study from a Lead Optimization of CXCL8 Inhibitors., 2 (10): [PMID:24900265] [10.1021/ml2001533] |
Source
Source(1):