Standard InChI: InChI=1S/C24H33N3O2/c1-28-20-11-10-19-6-5-7-22(21(19)18-20)25-12-13-26-14-16-27(17-15-26)23-8-3-4-9-24(23)29-2/h3-4,8-11,18,22,25H,5-7,12-17H2,1-2H3
Standard InChI Key: JCKQMQMMZHMRFM-UHFFFAOYSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
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Dopamine D2 receptor and serotonin 1a receptor 10 Activities
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Associated Targets(non-human)
Serotonin 1a (5-HT1a) receptor 8655 Activities
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Serotonin 2 (5-HT2) receptor 2078 Activities
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Dopamine D2 receptor 7893 Activities
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Adrenergic receptor alpha-1 5652 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: 395.55
Molecular Weight (Monoisotopic): 395.2573
AlogP: 3.49
#Rotatable Bonds: 7
Polar Surface Area: 36.97
Molecular Species: BASE
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.15
CX LogP: 3.96
CX LogD: 2.21
Aromatic Rings: 2
Heavy Atoms: 29
QED Weighted: 0.78
Np Likeness Score: -1.03
References
1.Perrone R, Berardi F, Colabufo NA, Leopoldo M, Tortorella V, Fiorentini F, Olgiati V, Ghiglieri A, Govoni S.. (1995) High affinity and selectivity on 5-HT1A receptor of 1-aryl-4-[1-tetralin)alkyl]piperazines. 2., 38 (6):[PMID:7699710][10.1021/jm00006a013]
