Standard InChI: InChI=1S/C25H31FN2O4/c1-30-23-15-18-7-12-27(17-19(18)16-24(23)31-2)10-4-11-28-13-8-20-21(25(28)29)5-3-6-22(20)32-14-9-26/h3,5-6,15-16H,4,7-14,17H2,1-2H3
Standard InChI Key: LXZHKHWPFHAUAJ-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 12174 Activities
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P-glycoprotein 1 14716 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Associated Targets(non-human)
Adrenergic receptor alpha-1 5652 Activities
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Sigma-1 receptor 3326 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: 442.53
Molecular Weight (Monoisotopic): 442.2268
AlogP: 3.50
#Rotatable Bonds: 9
Polar Surface Area: 51.24
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.65
CX LogP: 2.88
CX LogD: 2.44
Aromatic Rings: 2
Heavy Atoms: 32
QED Weighted: 0.60
Np Likeness Score: -0.62
References
1.Abate C, Selivanova SV, Müller A, Krämer SD, Schibli R, Marottoli R, Perrone R, Berardi F, Niso M, Ametamey SM.. (2013) Development of 3,4-dihydroisoquinolin-1(2H)-one derivatives for the Positron Emission Tomography (PET) imaging of σ₂ receptors., 69 [PMID:24161678][10.1016/j.ejmech.2013.09.018]
