Drug Information

General Information
Drug ID
DR01398
Drug Name
Aprepitant
Synonyms
Aprepitant [USAN]; L 754030; MK 0869; Emend (TN); L-754030; MK-0869; 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 and vomiting [ICD11:MD90] Approved [1]
Therapeutic Class
Antiemetics
Structure
3D MOL 2D MOL
Formula
C23H21F7N4O3
Canonical SMILES
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F
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
Pharmaceutical Properties Molecular Weight 534.4 Topological Polar Surface Area 75.2
Heavy Atom Count 37 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 12
XLogP
4.2
PubChem CID
135413536
PubChem SID
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
ChEBI ID
CHEBI:499361
TTD Drug ID
D0GU4K
DT(s) Transporting This Drug P-GP Transporter Info P-glycoprotein 1 Substrate [2]
References
1 Aprepitant was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019)
2 Improving the prediction of the brain disposition for orally administered drugs using BDDCS. Adv Drug Deliv Rev. 2012 Jan;64(1):95-109.

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