ID: ALA4848635
Chembl Id: CHEMBL4848635
PubChem CID: 164612694
Max Phase: Preclinical
Molecular Formula: C16H10F6N2O2S
Molecular Weight: 408.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C1=NS(=O)(=O)c2ccccc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C16H10F6N2O2S/c1-24(14-12-4-2-3-5-13(12)27(25,26)23-14)11-7-9(15(17,18)19)6-10(8-11)16(20,21)22/h2-8H,1H3
Standard InChI Key: ATMIKKRCBOUZLM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 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: 408.32 | Molecular Weight (Monoisotopic): 408.0367 | AlogP: 4.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.74 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.36 |
| 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. 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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