ID: ALA5200504

Max Phase: Preclinical

Molecular Formula: C30H26F6OSi

Molecular Weight: 544.61

Representations

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

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 544.61

Molecular Weight (Monoisotopic): 544.1657

AlogP:

#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

Source(1):

• Scientific Literature