vestipitant   Click here for help

GtoPdb Ligand ID: 5757

Synonyms: GW597588B
Compound class: Synthetic organic
Comment: Vestipitant is an investigational NK1 receptor antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 35.58
Molecular weight 491.18
XLogP 5.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(c(c1)C)C1CNCCN1C(=O)N(C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C
Isomeric SMILES Fc1ccc(c(c1)C)[C@H]1CNCCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C
InChI InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1
InChI Key SBBYBXSFWOLDDG-JLTOFOAXSA-N
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Summary of Clinical Use Click here for help
Vestipitant has been investigated in Phase 2 clinical trials as potential antiemetic [4] and anxiolytic drug [1], and as a treatment for tinnitus and insomnia [3]. Click here to link to ClinicalTrials.gov's list of Phase 2 vestipitant trials, and here to access the GSK clinical study register details for this compound.