[18F]-4-((4-(2-fluoroethoxy)phenoxy)methyl)-N,N-dimethylaniline

ID: ALA3758381

Chembl Id: CHEMBL3758381

PubChem CID: 127029565

Max Phase: Preclinical

Molecular Formula: C17H20FNO2

Molecular Weight: 289.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(COc2ccc(OCC[18F])cc2)cc1

Standard InChI:  InChI=1S/C17H20FNO2/c1-19(2)15-5-3-14(4-6-15)13-21-17-9-7-16(8-10-17)20-12-11-18/h3-10H,11-13H2,1-2H3/i18-1

Standard InChI Key:  ZXFMLCQMAZVLOR-SQZVAGKESA-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: 289.35

Molecular Weight (Monoisotopic): 289.1478

AlogP: 3.68

#Rotatable Bonds: 7

Polar Surface Area: 21.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.80

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.93

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