GABA A receptor alpha-3/beta-2/gamma-2 43 Activities
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GABA A receptor alpha-5/beta-3/gamma-2 149 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: 290.32
Molecular Weight (Monoisotopic): 290.1055
AlogP: 2.89
#Rotatable Bonds: 2
Polar Surface Area: 53.17
Molecular Species: NEUTRAL
HBA: 2
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.30
CX Basic pKa:
CX LogP: 2.71
CX LogD: 2.71
Aromatic Rings: 3
Heavy Atoms: 22
QED Weighted: 0.58
Np Likeness Score: -0.71
References
1.Collins I, Davey WB, Rowley M, Quirk K, Bromidge FA, McKernan RM, Thompson SA, Wafford KA.. (2000) N-(indol-3-ylglyoxylyl)piperidines: high affinity agonists of human GABA-A receptors containing the alpha1 subunit., 10 (12):[PMID:10890169][10.1016/s0960-894x(00)00245-6]
2.Primofiore G, Settimo FD, Taliani S, Marini AM, Novellino E, Greco G, Lavecchia A, Besnard F, Trincavelli L, Costa B, Martini C.. (2001) Novel N-(arylalkyl)indol-3-ylglyoxylylamides targeted as ligands of the benzodiazepine receptor: synthesis, biological evaluation, and molecular modeling analysis of the structure-activity relationships., 44 (14):[PMID:11428922][10.1021/jm010827j]
