Aprepitant (MK-0869, L-754030,Emend) is a potent and selective neurokinin-1 receptor antagonist with an IC50 of 0.1 nM. Aprepitant reduces expression levels of inflammatory cytokines, including G-CSF, IL-6, IL-8, and TNF-α. Aprepitant inhibits HIV infection in human macrophages.

 

Brand: BCM

 

Target: HIV Protease; Antibacterial; Antibiotic; Neurokinin receptor

 

Signaling Pathways: GPCR/G Protein; Microbiology/Virology; Neuroscience; Proteases/Proteasome

 

Melting Point: 244-246°C

 

Specific Rotation: D25 +69° (c = 1.00 in methanol)

 

Optical activity: [α]/D +61 to +71°, c = 1.0 in methanol

 

pKa: 8.06±0.20(Predicted)

 

Solubility: Soluble in DMSO; soluble in Ethanol. Insoluble in Water.

 

GHS: GHS07, GHS08

 

Isomeric SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F  

 

InChIKey: ATALOFNDEOCMKK-OITMNORJSA-N  

 

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

 

Attribute
[Chem Name]	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
[Synonym]	Aprepitant; MK-0869; L-754030; Emend
[CAS No.]	170729-80-3
[EINECS]	677-636-6
[MDL No.]	MFCD08277635
[Formula]	C23H21F7N4O3
[Molecular]	534.43
[Form]	White to beige powder
[Storage]	Sealed in dry, 2-8°C

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