2-(4-(tert-butyldimethylsilyl)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

ID: ALA5184494

Chembl Id: CHEMBL5184494

PubChem CID: 168282164

Max Phase: Preclinical

Molecular Formula: C15H20F6OSi

Molecular Weight: 358.40

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)[Si](C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1

Standard InChI:  InChI=1S/C15H20F6OSi/c1-12(2,3)23(4,5)11-8-6-10(7-9-11)13(22,14(16,17)18)15(19,20)21/h6-9,22H,1-5H3

Standard InChI Key:  CQDIVDMHKRLIRW-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5184494

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Associated Targets(Human)

NR1H3 Tchem LXR-alpha (2891 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1H2 Tchem LXR-beta (3841 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: 358.40Molecular Weight (Monoisotopic): 358.1188AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Namba N, Noguchi-Yachide T, Matsumoto Y, Hashimoto Y, Fujii S..  (2022)  Design, synthesis and structure-activity relationship of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxyisoprop-2-yl)phenylsilane derivatives as liver X receptor agonists.,  66  [PMID:35576658] [10.1016/j.bmc.2022.116792]

Source