fosaprepitant

Ligand id: 7623

Name: fosaprepitant

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 139.72
Molecular weight 614.12
XLogP 4.31
No. Lipinski's rules broken 0

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
Comments
Marketed formulations contain fosaprepitant dimeglumine.
Database Links
CAS Registry No. 172673-20-0
ChEMBL Ligand CHEMBL1199324
DrugBank Ligand DB06717
GtoPdb PubChem SID 223365958
PubChem CID 219090
Search Google for chemical match using the InChIKey BARDROPHSZEBKC-OITMNORJSA-N
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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