Standard InChI: InChI=1S/C28H33N3O2S/c1-33-26-8-3-2-7-25(26)30-18-16-29(17-19-30)13-4-5-14-31-15-12-22-21-23(27-9-6-20-34-27)10-11-24(22)28(31)32/h2-3,6-11,20-21H,4-5,12-19H2,1H3
Standard InChI Key: AMJCGARHMZJBKQ-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: 475.66
Molecular Weight (Monoisotopic): 475.2293
AlogP: 5.02
#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: 4.91
CX LogD: 4.31
Aromatic Rings: 3
Heavy Atoms: 34
QED Weighted: 0.43
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]
