Standard InChI: InChI=1S/C20H25FN2O2/c1-15-5-3-6-17(22-15)14-25-18-7-4-10-23(13-18)12-16-8-9-20(24-2)19(21)11-16/h3,5-6,8-9,11,18H,4,7,10,12-14H2,1-2H3/t18-/m0/s1
Standard InChI Key: SMKLTJRVTOAKBR-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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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: 344.43
Molecular Weight (Monoisotopic): 344.1900
AlogP: 3.72
#Rotatable Bonds: 6
Polar Surface Area: 34.59
Molecular Species: NEUTRAL
HBA: 4
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.47
CX LogP: 3.04
CX LogD: 2.70
Aromatic Rings: 2
Heavy Atoms: 25
QED Weighted: 0.80
Np Likeness Score: -1.82
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]
