buspirone   Click here for help

GtoPdb Ligand ID: 36

Synonyms: Buspar® | MJ-9022-1
Approved drug
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
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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
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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
References
1. Newman-Tancredi A, Gavaudan S, Conte C, Chaput C, Touzard M, Verrièle L, Audinot V, Millan MJ. (1998)
Agonist and antagonist actions of antipsychotic agents at 5-HT1A receptors: a [35S]GTPgammaS binding study.
Eur. J. Pharmacol., 355 (2-3): 245-56. [PMID:9760039]
2. Newman-Tancredi A, Verrièle L, Chaput C, Millan MJ. (1998)
Labelling of recombinant human and native rat serotonin 5-HT1A receptors by a novel, selective radioligand, [3H]-S 15535: definition of its binding profile using agonists, antagonists and inverse agonists.
Naunyn Schmiedebergs Arch. Pharmacol., 357 (3): 205-17. [PMID:9550290]
3. Newman-Tancredi A, Wootton R, Strange PG. (1992)
High-level stable expression of recombinant 5-HT1A 5-hydroxytryptamine receptors in Chinese hamster ovary cells.
Biochem. J., 285 ( Pt 3): 933-8. [PMID:1386736]
4. Plassat JL, Amlaiky N, Hen R. (1993)
Molecular cloning of a mammalian serotonin receptor that activates adenylate cyclase.
Mol. Pharmacol., 44 (2): 229-36. [PMID:8394987]
5. Ruat M, Traiffort E, Leurs R, Tardivel-Lacombe J, Diaz J, Arrang JM, Schwartz JC. (1993)
Molecular cloning, characterization, and localization of a high-affinity serotonin receptor (5-HT7) activating cAMP formation.
Proc. Natl. Acad. Sci. U.S.A., 90 (18): 8547-51. [PMID:8397408]