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Ligand

NameAprepitant
Molecular formulaC23H21F7N4O3
IUPAC name3-[[(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 weight534.435
Hydrogen bond acceptor12
Hydrogen bond donor2
XlogP4.2
SynonymsCTK4D3687
EX-A212
L982
(1R,2R,3R)-Aprepitant
MolPort-006-392-367
[ Show all ]
Inchi KeyATALOFNDEOCMKK-OITMNORJSA-N
Inchi IDInChI=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
PubChem CID135413536
ChEMBLCHEMBL1471
IUPHAR3490
BindingDB50220136
DrugBankDB00673

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
13772Neuromedin-K receptorP29371TACR3Homo sapiens (Human)465
13771Substance-P receptorP25103TACR1Homo sapiens (Human)407
464535Substance-P receptorQ5DUB1TACR1Meriones unguiculatus (Mongolian jird)407
557657Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407

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