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].
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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 550.22
XLogP 6.95
No. Lipinski's rules broken 1
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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
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
11070 imnopitant
Synonyms Click here for help
compound 20 [PMID: 16332435]
Database Links Click here for help
Specialist databases
GPCRdb Ligand imnopitant
Other databases
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
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UniChem Compound Search for chemical match using the InChIKey HCNNJLLLMSVTFH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HCNNJLLLMSVTFH-UHFFFAOYSA-N