netupitant   Click here for help

GtoPdb Ligand ID: 5742

Synonyms: Ro 67-31898/000 | Ro-673189000
Approved drug PDB Ligand
netupitant is an approved drug (FDA (2014), EMA (2015))
Compound class: Synthetic organic
Comment: Netupitant is a selective tachykinin receptor 1 (NK1) receptor antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 39.68
Molecular weight 578.25
XLogP 7.55
No. Lipinski's rules broken 1
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Canonical SMILES CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)N(C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)C
Isomeric SMILES CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)N(C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)C
InChI InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2014), EMA (2015))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8409 netupitant
Synonyms Click here for help
Ro 67-31898/000 | Ro-673189000
Database Links Click here for help
Specialist databases
GPCRdb Ligand netupitant
Other databases
CAS Registry No. 290297-26-6 (source: SciFinder)
ChEMBL Ligand CHEMBL206253
DrugCentral Ligand 4898
GtoPdb PubChem SID 178102368
PubChem CID 6451149
Search Google for chemical match using the InChIKey WAXQNWCZJDTGBU-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey WAXQNWCZJDTGBU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WAXQNWCZJDTGBU-UHFFFAOYSA-N
Wikipedia Netupitant