| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA404661
Max Phase: Preclinical
Molecular Formula: C18H17BrFN3O3S
Molecular Weight: 454.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)NC(=O)NCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12
Standard InChI: InChI=1S/C18H17BrFN3O3S/c1-27(25,26)23-18(24)21-9-8-14-15-10-12(19)4-7-16(15)22-17(14)11-2-5-13(20)6-3-11/h2-7,10,22H,8-9H2,1H3,(H2,21,23,24)
Standard InChI Key: ASQXPPFKSBAWCP-UHFFFAOYSA-N
Associated Targets(Human)
CXCR2 Tchem Interleukin-8 receptor B (3491 Activities)
Associated Targets(non-human)
CXCR2 C-X-C chemokine receptor type 2 (6 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 454.32 | Molecular Weight (Monoisotopic): 453.0158 | AlogP: 3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.06 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.09 |
References
| 1. Winters MP, Crysler C, Subasinghe N, Ryan D, Leong L, Zhao S, Donatelli R, Yurkow E, Mazzulla M, Boczon L, Manthey CL, Molloy C, Raymond H, Murray L, McAlonan L, Tomczuk B.. (2008) Carboxylic acid bioisosteres acylsulfonamides, acylsulfamides, and sulfonylureas as novel antagonists of the CXCR2 receptor., 18 (6): [PMID:18308567] [10.1016/j.bmcl.2008.01.127] |
Source
Source(1):