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
SMILES / InChI / InChIKey
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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
InChI Key WAXQNWCZJDTGBU-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
NK1 receptor Hs Antagonist Antagonist 9.0 pKi - 2
pKi 9.0 (Ki 9.5x10-10 M) [2]