Standard InChI: InChI=1S/C23H23F2NO2/c24-19-3-1-15(2-4-19)22(27)16-7-10-26(11-8-16)12-9-17-13-18-14-20(25)5-6-21(18)23(17)28/h1-6,14,16-17H,7-13H2
Standard InChI Key: OWXLOVODAGXFLI-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 2c (5-HT2c) receptor 11471 Activities
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Dopamine D1 and D2 receptor 197 Activities
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Dopamine D2 receptor and serotonin 2a receptor 120 Activities
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Associated Targets(non-human)
Serotonin 2a (5-HT2a) receptor 3540 Activities
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Serotonin 2b (5-HT2b) receptor 321 Activities
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Serotonin receptor 2a and 2b (5HT2A and 5HT2B) 71 Activities
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Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 162 Activities
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Dopamine D1 receptor 1900 Activities
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Dopamine D2 receptor 7893 Activities
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Rattus norvegicus 775804 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: 383.44
Molecular Weight (Monoisotopic): 383.1697
AlogP: 4.30
#Rotatable Bonds: 5
Polar Surface Area: 37.38
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: 7.89
CX LogP: 4.21
CX LogD: 3.60
Aromatic Rings: 2
Heavy Atoms: 28
QED Weighted: 0.72
Np Likeness Score: -0.74
References
1.Fontenla JA, Osuna J, Rosa E, Castro ME, G-Ferreiro T, Loza-García I, Calleja JM, Sanz F, Rodríguez J, Raviña E.. (1994) Synthesis and atypical antipsychotic profile of some 2-(2-piperidinoethyl)benzocycloalkanones as analogues of butyrophenone., 37 (16):[PMID:7914540][10.1021/jm00042a009]
2.Brea J, Rodrigo J, Carrieri A, Sanz F, Cadavid MI, Enguix MJ, Villazón M, Mengod G, Caro Y, Masaguer CF, Raviña E, Centeno NB, Carotti A, Loza MI.. (2002) New serotonin 5-HT(2A), 5-HT(2B), and 5-HT(2C) receptor antagonists: synthesis, pharmacology, 3D-QSAR, and molecular modeling of (aminoalkyl)benzo and heterocycloalkanones., 45 (1):[PMID:11754579][10.1021/jm011014y]
