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SID24274639 ID: ALA1558904
Chembl Id: CHEMBL1558904
PubChem CID: 716638
Max Phase: Preclinical
Molecular Formula: C14H9F3N2O2S
Molecular Weight: 326.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=S1(=O)N=C(Nc2cccc(C(F)(F)F)c2)c2ccccc21
Standard InChI: InChI=1S/C14H9F3N2O2S/c15-14(16,17)9-4-3-5-10(8-9)18-13-11-6-1-2-7-12(11)22(20,21)19-13/h1-8H,(H,18,19)
Standard InChI Key: QUTRTCPSUKCXOK-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 326.30Molecular Weight (Monoisotopic): 326.0337AlogP: 3.27#Rotatable Bonds: 1Polar 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: 3.13CX LogD: 3.13Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.87Np Likeness Score: -2.01
References 1. PubChem BioAssay data set, 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 ]
