[18F]-N-Fluoroacetyl-N-(2,5-dimethoxybenzyl)-2-phenoxyaniline

ID: ALA480193

Chembl Id: CHEMBL480193

Cas Number: 1003581-94-9

PubChem CID: 11696868

Max Phase: Preclinical

Molecular Formula: C23H22FNO4

Molecular Weight: 395.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(CN(C(=O)C[18F])c2ccccc2Oc2ccccc2)c1

Standard InChI:  InChI=1S/C23H22FNO4/c1-27-19-12-13-21(28-2)17(14-19)16-25(23(26)15-24)20-10-6-7-11-22(20)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3/i24-1

Standard InChI Key:  NSOMTOOLHNHIJA-MIGPCILRSA-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: 395.43

Molecular Weight (Monoisotopic): 395.1533

AlogP: 5.00

#Rotatable Bonds: 8

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -0.88

References

1. Briard E, Zoghbi SS, Siméon FG, Imaizumi M, Gourley JP, Shetty HU, Lu S, Fujita M, Innis RB, Pike VW..  (2009)  Single-step high-yield radiosynthesis and evaluation of a sensitive 18F-labeled ligand for imaging brain peripheral benzodiazepine receptors with PET.,  52  (3): [PMID:19119848] [10.1021/jm8011855]

2. Wadsworth H, Jones PA, Chau WF, Durrant C, Fouladi N, Passmore J, O'Shea D, Wynn D, Morisson-Iveson V, Ewan A, Thaning M, Mantzilas D, Gausemel I, Khan I, Black A, Avory M, Trigg W..  (2012)  [¹⁸F]GE-180: a novel fluorine-18 labelled PET tracer for imaging Translocator protein 18 kDa (TSPO).,  22  (3): [PMID:22244939] [10.1016/j.bmcl.2011.12.084]

3. Wadsworth H, Jones PA, Chau WF, Durrant C, Morisson-Iveson V, Passmore J, O'Shea D, Wynn D, Khan I, Black A, Avory M, Trigg W..  (2012)  Exploration of the structure-activity relationship of the diaryl anilide class of ligands for translocator protein--potential novel positron emitting tomography imaging agents.,  22  (18): [PMID:22902658] [10.1016/j.bmcl.2012.07.093]

Source

Source(1):

• Scientific Literature