ID: ALA5278541
Chembl Id: CHEMBL5278541
Max Phase: Preclinical
Molecular Formula: C16H10F6N2O3S
Molecular Weight: 424.32
Associated Items:
Canonical SMILES: COc1ccc2c(c1)C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=NS2(=O)=O
Standard InChI: InChI=1S/C16H10F6N2O3S/c1-27-11-2-3-13-12(7-11)14(24-28(13,25)26)23-10-5-8(15(17,18)19)4-9(6-10)16(20,21)22/h2-7H,1H3,(H,23,24)
Standard InChI Key: GCIBBELCNXJJIT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 424.32 | Molecular Weight (Monoisotopic): 424.0316 | AlogP: 4.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.37 |
| 1. Song W, Zhuang J, Zhang N, Ren X, Xu W, Guo M, Diao X, Liu C, Jin J, Wu D, Zhang Y.. (2023) SAR study of 1,2-benzisothiazole dioxide compounds that agonize HIF-2 stabilization and EPO production., 77 [PMID:36521398] [10.1016/j.bmc.2022.117041] |
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