ID: ALA4846368
Chembl Id: CHEMBL4846368
Cas Number: 823830-85-9
PubChem CID: 2220129
Max Phase: Preclinical
Molecular Formula: C15H8F6N2O2S
Molecular Weight: 394.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=S1(=O)N=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
Standard InChI: InChI=1S/C15H8F6N2O2S/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)22-13-11-3-1-2-4-12(11)26(24,25)23-13/h1-7H,(H,22,23)
Standard InChI Key: BMTRZTPPTZHACH-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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| 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: Unknown | 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: 394.30 | Molecular Weight (Monoisotopic): 394.0211 | AlogP: 4.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.59 |
| 1. Yu Y, Yu Q, Liu S, Wu C, Zhang X.. (2021) Insight into the binding mode of HIF-2 agonists through molecular dynamic simulations and biological validation., 211 [PMID:33189439] [10.1016/j.ejmech.2020.112999] |
| 2. Yu Y, Yang F, Yu Q, Liu S, Wu C, Su K, Yang L, Bao X, Li Z, Li X, Zhang X.. (2021) Discovery of a Potent and Orally Bioavailable Hypoxia-Inducible Factor 2α (HIF-2α) Agonist and Its Synergistic Therapy with Prolyl Hydroxylase Inhibitors for the Treatment of Renal Anemia., 64 (23.0): [PMID:34709043] [10.1021/acs.jmedchem.1c01479] |
| 3. 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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