ID: ALA5265785
Chembl Id: CHEMBL5265785
Max Phase: Preclinical
Molecular Formula: C16H9F6NOS
Molecular Weight: 377.31
Associated Items:
Canonical SMILES: [O-][s+]1cc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
Standard InChI: InChI=1S/C16H9F6NOS/c17-15(18,19)9-5-10(16(20,21)22)7-11(6-9)23-13-8-25(24)14-4-2-1-3-12(13)14/h1-8,23H
Standard InChI Key: OMNKOYVABVINMC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 377.31 | Molecular Weight (Monoisotopic): 377.0309 | AlogP: 6.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: -0.79 |
| 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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