imnopitant   Click here for help

GtoPdb Ligand ID: 10462

Synonyms: compound 20 [PMID: 16332435]
Compound class: Synthetic organic
Comment: Imnopitant (compound 20) is a neurokinin NK1 receptor antagonist that was identified in the same SAR study as netupitant and befetupitant [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 39.68
Molecular weight 550.22
XLogP 6.95
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)C(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
Isomeric SMILES CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)C(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI InChI=1S/C28H28F6N4O/c1-18-6-4-5-7-22(18)23-15-25(38-10-8-36(2)9-11-38)35-16-24(23)26(39)37(3)17-19-12-20(27(29,30)31)14-21(13-19)28(32,33)34/h4-7,12-16H,8-11,17H2,1-3H3
InChI Key HCNNJLLLMSVTFH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
International Nonproprietary Names Click here for help
INN number INN
11070 imnopitant
Synonyms Click here for help
compound 20 [PMID: 16332435]
Database Links Click here for help
BindingDB Ligand 50178565
CAS Registry No. 290297-57-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL206488
GtoPdb PubChem SID 385612222
PubChem CID 9808518
Search Google for chemical match using the InChIKey HCNNJLLLMSVTFH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HCNNJLLLMSVTFH
Search PubMed clinical trials imnopitant
Search PubMed titles imnopitant
Search PubMed titles/abstracts imnopitant
Search UniChem for chemical match using the InChIKey HCNNJLLLMSVTFH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HCNNJLLLMSVTFH