Standard InChI: InChI=1S/C29H34N4O2/c1-35-28-7-3-2-6-27(28)32-20-18-31(19-21-32)15-4-5-16-33-17-12-25-22-24(8-9-26(25)29(33)34)23-10-13-30-14-11-23/h2-3,6-11,13-14,22H,4-5,12,15-21H2,1H3
Standard InChI Key: PFLVUDAFKXUKEV-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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Dopamine receptors; D3 & D4 312 Activities
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Associated Targets(non-human)
Dopamine D1 receptor 376 Activities
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Serotonin 2a (5-HT2a) receptor 150 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: 470.62
Molecular Weight (Monoisotopic): 470.2682
AlogP: 4.36
#Rotatable Bonds: 8
Polar Surface Area: 48.91
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.87
CX LogP: 3.92
CX LogD: 3.32
Aromatic Rings: 3
Heavy Atoms: 35
QED Weighted: 0.46
Np Likeness Score: -0.97
References
1.Ortega R, Hübner H, Gmeiner P, Masaguer CF.. (2011) Aromatic ring functionalization of benzolactam derivatives: new potent dopamine D3 receptor ligands., 21 (9):[PMID:21273071][10.1016/j.bmcl.2010.12.083]
