ID: ALA5270534
Chembl Id: CHEMBL5270534
Max Phase: Preclinical
Molecular Formula: C15H7BrF6N2O2S
Molecular Weight: 473.19
Associated Items:
Canonical SMILES: O=S1(=O)N=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Br)cc21
Standard InChI: InChI=1S/C15H7BrF6N2O2S/c16-9-1-2-11-12(6-9)27(25,26)24-13(11)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6H,(H,23,24)
Standard InChI Key: LQSIZHBNYADEBJ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 473.19 | Molecular Weight (Monoisotopic): 471.9316 | AlogP: 5.05 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.42 |
| 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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