1,1,1,3,3,3-hexafluoro-2-(4-(tribenzylsilyl)phenyl)propan-2-ol

ID: ALA5200504

Chembl Id: CHEMBL5200504

PubChem CID: 168291313

Max Phase: Preclinical

Molecular Formula: C30H26F6OSi

Molecular Weight: 544.61

Associated Items:

Names and Identifiers

Canonical SMILES:  OC(c1ccc([Si](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1)(C(F)(F)F)C(F)(F)F

Standard InChI:  InChI=1S/C30H26F6OSi/c31-29(32,33)28(37,30(34,35)36)26-16-18-27(19-17-26)38(20-23-10-4-1-5-11-23,21-24-12-6-2-7-13-24)22-25-14-8-3-9-15-25/h1-19,37H,20-22H2

Standard InChI Key:  WKXKAKRVCIDNQA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5200504

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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: 544.61Molecular Weight (Monoisotopic): 544.1657AlogP: #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