LY344864   

GtoPdb Ligand ID: 21

Synonyms: LY 344864 | LY-344864
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 48.13
Molecular weight 351.17
XLogP 3.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN(C1CCc2c(C1)c1cc(ccc1[nH]2)NC(=O)c1ccc(cc1)F)C
Isomeric SMILES CN(C1CCc2c(C1)c1cc(ccc1[nH]2)NC(=O)c1ccc(cc1)F)C
InChI InChI=1S/C21H22FN3O/c1-25(2)16-8-10-20-18(12-16)17-11-15(7-9-19(17)24-20)23-21(26)13-3-5-14(22)6-4-13/h3-7,9,11,16,24H,8,10,12H2,1-2H3,(H,23,26)
InChI Key GKWHICIUSVVNGX-UHFFFAOYSA-N
References
1. Phebus LA, Johnson KW, Zgombick JM, Gilbert PJ, Van Belle K, Mancuso V, Nelson DL, Calligaro DO, Kiefer Jr AD, Branchek TA et al.. (1997)
Characterization of LY344864 as a pharmacological tool to study 5-HT1F receptors: binding affinities, brain penetration and activity in the neurogenic dural inflammation model of migraine.
Life Sci., 61 (21): 2117-26. [PMID:9395253]