Standard InChI: InChI=1S/C20H23F2NO2/c1-24-20-8-7-15(11-19(20)22)12-23-9-3-6-18(13-23)25-14-16-4-2-5-17(21)10-16/h2,4-5,7-8,10-11,18H,3,6,9,12-14H2,1H3/t18-/m0/s1
Standard InChI Key: CRUVUAJAFLBHLV-SFHVURJKSA-N
Associated Targets(Human)
Dopamine D4 receptor 7907 Activities
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Dopamine D1 receptor 9720 Activities
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Dopamine D2 receptor 23596 Activities
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Dopamine D3 receptor 14368 Activities
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Dopamine D5 receptor 1597 Activities
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Sigma opioid receptor 6358 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 347.41
Molecular Weight (Monoisotopic): 347.1697
AlogP: 4.15
#Rotatable Bonds: 6
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: 7.57
CX LogP: 4.19
CX LogD: 3.79
Aromatic Rings: 2
Heavy Atoms: 25
QED Weighted: 0.78
Np Likeness Score: -1.60
References
1.Tolentino KT, Mashinson V, Vadukoot AK, Hopkins CR.. (2022) Discovery and characterization of benzyloxy piperidine based dopamine 4 receptor antagonists., 61 [PMID:35151866][10.1016/j.bmcl.2022.128615]
2.Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR.. (2022) From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators., 244 [PMID:36283180][10.1016/j.ejmech.2022.114840]
