2-(4-(allyldimethylsilyl)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

ID: ALA5183659

Chembl Id: CHEMBL5183659

PubChem CID: 168282113

Max Phase: Preclinical

Molecular Formula: C14H16F6OSi

Molecular Weight: 342.36

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H16F6OSi/c1-4-9-22(2,3)11-7-5-10(6-8-11)12(21,13(15,16)17)14(18,19)20/h4-8,21H,1,9H2,2-3H3

Standard InChI Key:  ULUFHBNVVKMYSI-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5183659

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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: 342.36Molecular Weight (Monoisotopic): 342.0875AlogP: #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