| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2024082
Max Phase: Preclinical
Molecular Formula: C13H14F3NO6S2
Molecular Weight: 401.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](C(=O)NS(=O)(=O)C1CC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
Standard InChI: InChI=1S/C13H14F3NO6S2/c1-8(12(18)17-24(19,20)11-6-7-11)9-2-4-10(5-3-9)23-25(21,22)13(14,15)16/h2-5,8,11H,6-7H2,1H3,(H,17,18)/t8-/m1/s1
Standard InChI Key: BOPZPXCMJLSVJE-MRVPVSSYSA-N
Associated Targets(Human)
Interleukin-8 receptors, CXCR1/CXCR2 285 Activities
Interleukin-8 receptor B 3491 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Liver microsomes 8692 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 401.38 | Molecular Weight (Monoisotopic): 401.0215 | AlogP: 1.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.61 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.94 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 1.87 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -0.72 |
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):