Drug Information

Drug General Information
Drug ID
D0GU4K
Former ID
DAP000362
Drug Name
Aprepitant
Synonyms
Emend; Aprepitant [USAN]; L 754030; MK 0869; MK 869; Emend (TN); L-754030; MK-0869; MK-869; ONO-7436; Aprepitant (JAN/USAN/INN); MK-869, L-754030, Emend, Aprepitant; 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one; 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-5-one; 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; 5-[[(2S,3R)-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; 5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
Drug Type
Small molecular drug
Indication Nausea; Vomiting [ICD9: 787, 787.0; ICD10:R11] Approved [536361], [540429]
Therapeutic Class
Antiemetics
Company
Merck & Co
Structure
Download
2D MOL

3D MOL
Formula
C23H21F7N4O3
InChI
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
InChIKey
ATALOFNDEOCMKK-OITMNORJSA-N
CAS Number
CAS 170729-80-3
PubChem Compound ID
6918365
PubChem Substance ID
12015114, 14787735, 14812125, 14861083, 17194840, 17397125, 43529742, 46505211, 57371901, 78987111, 85688297, 87325160, 92309268, 99004566, 99436929, 103537416, 104093182, 114787856, 124757066, 125163870, 126591284, 127455160, 131407867, 134340233, 136920424, 137218139, 142087425, 144115619, 144241223, 152034917, 152108763, 152258074, 152344114, 160646913, 162011655, 162037494, 162180403, 162802005, 164831883, 174527912, 175268021, 175611987, 176484545, 176484962, 177749355, 178100479, 179150056, 184816401, 188899509, 223704605
SuperDrug ATC ID
A04AD12
SuperDrug CAS ID
cas=170729803
Target and Pathway
Target(s) Substance-P receptor Target Info Antagonist [537211]
KEGG Pathway Calcium signaling pathway
Neuroactive ligand-receptor interaction
Measles
PANTHER Pathway CCKR signaling map ST
Reactome G alpha (q) signalling events
WikiPathways SIDS Susceptibility Pathways
Gastrin-CREB signalling pathway via PKC and MAPK
Spinal Cord Injury
Peptide GPCRs
GPCR ligand binding
GPCR downstream signaling
References
Ref 536361Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77. Epub 2007 Feb 20.
Ref 540429(http://www.guidetopharmacology.org/) Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3490).
Ref 537211Potent, brain-penetrant, hydroisoindoline-based human neurokinin-1 receptor antagonists. J Med Chem. 2009 May 14;52(9):3039-46.

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