[18F]-1-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)-4-((4-methoxybenzyl)oxy)benzene

ID: ALA3758599

Chembl Id: CHEMBL3758599

PubChem CID: 127029566

Max Phase: Preclinical

Molecular Formula: C20H25FO5

Molecular Weight: 364.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(COc2ccc(OCCOCCOCC[18F])cc2)cc1

Standard InChI:  InChI=1S/C20H25FO5/c1-22-18-4-2-17(3-5-18)16-26-20-8-6-19(7-9-20)25-15-14-24-13-12-23-11-10-21/h2-9H,10-16H2,1H3/i21-1

Standard InChI Key:  HTVHRWBQWAJYIS-GJQNQZCXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.41

Molecular Weight (Monoisotopic): 364.1686

AlogP: 3.66

#Rotatable Bonds: 13

Polar Surface Area: 46.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -0.64

References

1. Yang Y, Fu H, Cui M, Peng C, Liang Z, Dai J, Zhang Z, Lin C, Liu B..  (2015)  Preliminary evaluation of fluoro-pegylated benzyloxybenzenes for quantification of β-amyloid plaques by positron emission tomography.,  104  [PMID:26435514] [10.1016/j.ejmech.2015.09.028]

Source

Source(1):

• Scientific Literature