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
Associated Targets(Human)
Plasma 7708 Activities
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Associated Targets(non-human)
Plasma 280 Activities
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Blood 20 Activities
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Brain 31 Activities
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Brain 4256 Activities
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Plasma 10718 Activities
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Rattus norvegicus 775804 Activities
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Striatum 335 Activities
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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
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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: 0
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
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]
