aprepitant

Ligand id: 3490

Name: aprepitant

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 74.86
Molecular weight 535.16
XLogP 6.83
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA and EMA (2003))
Prodrug fosaprepitant
IUPAC Name
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
International Nonproprietary Names
INN number INN
8050 aprepitant
Synonyms
Emend®
Database Links
CAS Registry No. 170729-80-3 (source: Scifinder)
ChEBI CHEBI:499361
ChEMBL Ligand CHEMBL1471
DrugBank Ligand DB00673
PubChem CID 6918365
Search Google for chemical match using the InChIKey ATALOFNDEOCMKK-OITMNORJSA-N
Search Google for chemicals with the same backbone ATALOFNDEOCMKK
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Search UniChem for chemical match using the InChIKey ATALOFNDEOCMKK-OITMNORJSA-N
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Wikipedia Aprepitant
Comments
Aprepitant is a NK1 receptor antagonist.