fosaprepitant

Ligand id: 7623

Name: fosaprepitant

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 133.41
Molecular weight 615.12
XLogP 7.12
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA and EMA (2008))
Is prodrug? Yes
Active form aprepitant
IUPAC Name
[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-2H-1,2,4-triazol-1-yl]phosphonic acid
International Nonproprietary Names
INN number INN
8699 fosaprepitant
Synonyms
Ivemend® | MK-0517
Database Links
CAS Registry No. 172673-20-0
ChEMBL Ligand CHEMBL1199324
DrugBank Ligand DB06717
PubChem CID 219090
Search Google for chemical match using the InChIKey BARDROPHSZEBKC-OITMNORJSA-N
Search Google for chemicals with the same backbone BARDROPHSZEBKC
Search PubMed clinical trials fosaprepitant
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Search UniChem for chemical match using the InChIKey BARDROPHSZEBKC-OITMNORJSA-N
Search UniChem for chemicals with the same backbone BARDROPHSZEBKC
Wikipedia Fosaprepitant
Comments
Marketed formulations contain fosaprepitant dimeglumine.