| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094410
Max Phase: Preclinical
Molecular Formula: C17H15F3N2O4S
Molecular Weight: 400.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)Nc1ccc2c(c1O)S(=O)(=O)CCC2
Standard InChI: InChI=1S/C17H15F3N2O4S/c18-17(19,20)11-5-1-2-6-12(11)21-16(24)22-13-8-7-10-4-3-9-27(25,26)15(10)14(13)23/h1-2,5-8,23H,3-4,9H2,(H2,21,22,24)
Standard InChI Key: DYQYSDYFLBUOAQ-UHFFFAOYSA-N
Associated Targets(Human)
Interleukin-8 receptor B 3491 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 400.38 | Molecular Weight (Monoisotopic): 400.0705 | AlogP: 3.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.57 | CX Basic pKa: | CX LogP: 3.82 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.20 |
References
| 1. Dong Y, Fu R, Chen J, Zhang K, Ji M, Wang M, Jiang H, Ye W, Hu J, Li Y, Jin J, Chen X, Xu H.. (2021) Discovery of Benzocyclic Sulfone Derivatives as Potent CXCR2 Antagonists for Cancer Immunotherapy., 64 (22.0): [PMID:34676759] [10.1021/acs.jmedchem.1c01219] |
Source
Source(1):