Standard InChI: InChI=1S/C29H35N3O2S/c1-34-27-10-3-2-9-26(27)31-19-17-30(18-20-31)14-4-5-15-32-16-6-8-23-22-24(28-11-7-21-35-28)12-13-25(23)29(32)33/h2-3,7,9-13,21-22H,4-6,8,14-20H2,1H3
Standard InChI Key: OXVZLPIGSCONSD-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: 489.69
Molecular Weight (Monoisotopic): 489.2450
AlogP: 5.41
#Rotatable Bonds: 8
Polar Surface Area: 36.02
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 7.87
CX LogP: 5.36
CX LogD: 4.76
Aromatic Rings: 3
Heavy Atoms: 35
QED Weighted: 0.40
Np Likeness Score: -1.28
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]
