Standard InChI: InChI=1S/C27H29F3N2S/c28-23-7-1-20(2-8-23)19-32-16-13-26(14-17-32)31-15-18-33-27(21-3-9-24(29)10-4-21)22-5-11-25(30)12-6-22/h1-12,26-27,31H,13-19H2
Standard InChI Key: JZQOJABCZMOQTR-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
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Dopamine D3 receptor 14368 Activities
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Dopamine D4 receptor 7907 Activities
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Associated Targets(non-human)
Dopamine transporter 6071 Activities
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Serotonin transporter 6087 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: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 470.60
Molecular Weight (Monoisotopic): 470.2004
AlogP: 6.18
#Rotatable Bonds: 9
Polar Surface Area: 15.27
Molecular Species: BASE
HBA: 3
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 2
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 9.94
CX LogP: 6.08
CX LogD: 3.58
Aromatic Rings: 3
Heavy Atoms: 33
QED Weighted: 0.38
Np Likeness Score: -0.96
References
1.Giancola JB,Bonifazi A,Cao J,Ku T,Haraczy AJ,Lam J,Rais R,Coggiano MA,Tanda G,Newman AH. (2020) Structure-activity relationships for a series of (Bis(4-fluorophenyl)methyl)sulfinylethyl-aminopiperidines and -piperidine amines at the dopamine transporter: Bioisosteric replacement of the piperazine improves metabolic stability., 208 [PMID:32947229][10.1016/j.ejmech.2020.112674]
