buspirone   

GtoPdb Ligand ID: 36

Synonyms: Buspar® | MJ-9022-1
buspirone is an approved drug (FDA (1986))
Compound class: Synthetic organic
Comment: Buspirone is an anxiolytic psychotropic drug.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 69.64
Molecular weight 385.25
XLogP 2.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Isomeric SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
InChI Key QWCRAEMEVRGPNT-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT1A receptor Hs Agonist Partial agonist 7.7 – 8.0 pKi - 1-3
pKi 7.7 – 8.0 [1-3]
5-HT7 receptor Mm Antagonist Antagonist 6.4 pKi - 4
pKi 6.4 [4]
5-HT7 receptor Rn Agonist Partial agonist 6.4 pKi - 5
pKi 6.4 [5]