Standard InChI: InChI=1S/C26H31N3O2/c1-3-21-10-11-23-22(20-21)12-15-29(26(23)30)14-7-6-13-27-16-18-28(19-17-27)24-8-4-5-9-25(24)31-2/h1,4-5,8-11,20H,6-7,12-19H2,2H3
Standard InChI Key: XKAIELUQYYUCFN-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: 417.55
Molecular Weight (Monoisotopic): 417.2416
AlogP: 3.28
#Rotatable Bonds: 7
Polar Surface Area: 36.02
Molecular Species: NEUTRAL
HBA: 4
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.87
CX LogP: 3.64
CX LogD: 3.04
Aromatic Rings: 2
Heavy Atoms: 31
QED Weighted: 0.51
Np Likeness Score: -1.16
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]
