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Ligand

Nameent-Aprepitant
Molecular formulaC23H21F7N4O3
IUPAC name3-[[(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
Synonyms5-[2-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-morpholin-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one
CHEMBL135613
SCHEMBL12228634
D08WIN
221350-96-5
[ Show all ]
Inchi KeyATALOFNDEOCMKK-PAXFEQQMSA-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 CID135506333
ChEMBLN/A
IUPHARN/A
BindingDB50106711
DrugBankN/A

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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
13773Substance-P receptorP25103TACR1Homo sapiens (Human)407

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