3-((3,5-bis(trifluoromethyl)phenyl)amino)-5-fluorobenzo[d]isothiazole 1,1-dioxide

ID: ALA5273179

Chembl Id: CHEMBL5273179

Max Phase: Preclinical

Molecular Formula: C15H7F7N2O2S

Molecular Weight: 412.29

Associated Items:

Names and Identifiers

Canonical SMILES:  O=S1(=O)N=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(F)ccc21

Standard InChI:  InChI=1S/C15H7F7N2O2S/c16-9-1-2-12-11(6-9)13(24-27(12,25)26)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6H,(H,23,24)

Standard InChI Key:  AUBNQAIUQCIOGJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5273179

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Associated Targets(Human)

ARNT Tbio Aryl hydrocarbon receptor nuclear translocator/Endothelial PAS domain-containing protein 1 (77 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 412.29Molecular Weight (Monoisotopic): 412.0116AlogP: 4.42#Rotatable Bonds: 1
Polar Surface Area: 58.53Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.15CX LogD: 4.15
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.71Np Likeness Score: -1.69

References

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]

Source