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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8522 vestipitant
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Database Links Click here for help
Specialist databases
GPCRdb Ligand vestipitant
Other databases
CAS Registry No. 334476-46-9 (source: SciFinder)
ChEMBL Ligand CHEMBL522987
GtoPdb PubChem SID 178102382
PubChem CID 9832383
Search Google for chemical match using the InChIKey SBBYBXSFWOLDDG-JLTOFOAXSA-N
Search Google for chemicals with the same backbone SBBYBXSFWOLDDG
Search PubMed clinical trials vestipitant
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UniChem Compound Search for chemical match using the InChIKey SBBYBXSFWOLDDG-JLTOFOAXSA-N
UniChem Connectivity Search for chemical match using the InChIKey SBBYBXSFWOLDDG-JLTOFOAXSA-N
Wikipedia Vestipitant