N-(3,5-Bis(trifluoromethyl)phenyl)benzo[b]thiophen-3-amine

ID: ALA5269816

Chembl Id: CHEMBL5269816

Max Phase: Preclinical

Molecular Formula: C16H9F6NS

Molecular Weight: 361.31

Associated Items:

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc(Nc2csc3ccccc23)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C16H9F6NS/c17-15(18,19)9-5-10(16(20,21)22)7-11(6-9)23-13-8-24-14-4-2-1-3-12(13)14/h1-8,23H

Standard InChI Key:  MWGWTIHYZXITAE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5269816

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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
EPAS1 Tclin Endothelial PAS domain-containing protein 1 (498 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: 361.31Molecular Weight (Monoisotopic): 361.0360AlogP: 6.68#Rotatable Bonds: 2
Polar Surface Area: 12.03Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 1HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.04CX LogD: 6.04
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.50Np Likeness Score: -1.33

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