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

ID: ALA5203561

Chembl Id: CHEMBL5203561

PubChem CID: 168293391

Max Phase: Preclinical

Molecular Formula: C18H26F6OSi

Molecular Weight: 400.48

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H26F6OSi/c1-4-11-26(12-5-2,13-6-3)15-9-7-14(8-10-15)16(25,17(19,20)21)18(22,23)24/h7-10,25H,4-6,11-13H2,1-3H3

Standard InChI Key:  JHEDEVPRZXMGKU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5203561

    ---

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: 400.48Molecular Weight (Monoisotopic): 400.1657AlogP: #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