Aprepitant
3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
Molecular Identity
Aprepitant
3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID: 135413536
Aprepitant is a morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. It has a role as an antidepressant, a peripheral nervous system drug, an antiemetic, a neurokinin-1 receptor antagonist and a substance P receptor antagonist. It is a member of triazoles, a member of morpholines, a cyclic acetal and a member of (trifluoromethyl)benzenes.
2D Structure
Properties
C23H21F7N4O3
Molecular Formula
534.40
Molecular Weight
g/mol
534.1502
Exact Mass
Da
4.2
XLogP
Drug-like (Lipinski: < 5)
75.2
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
12
H-Bond Acceptors
810
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Aprepitant170729-80-3MK-869MK-0869AponvieCinvantiL-754030ONO-7436aprepitantum1NF15YR6UYNSC-7488255-[[(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-oneDTXSID3049047L-754,030CHEBI:499361
Data from PubChem (NCBI)
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