Aprepitant | 9531

Aprepitant is an anti-emetic compound that acts as a selective antagonist of human NK1 receptor (Kis = 3 and 454.1 nM for hNK1 and hNK3, respectively; IC₅₀ = 0.09 nM for hNK1). Its prodrug is Fosaprepitant (Cat. No. 9529).

Aprepitant is an anti-emetic compound that acts as a selective antagonist of human NK1 receptor (Kis = 3 and 454.1 nM for hNK1 and hNK3, respectively; IC₅₀ = 0.09 nM for hNK1). Its prodrug is Fosaprepitant (Cat. No. 9529).

9531 | Aprepitant DataSheet

Alternate Name/Synonyms: 5-​[[(2R,​3S)-​2-​[(1R)-​1-​[3,​5-​bis(trifluoromethyl)phenyl]ethoxy]-​3-​(4-​fluorophenyl)-​4-​morpholinyl]methyl]-​1,​2-​dihydro-​3H-​1,​2,​4-​triazol-​3-​one; Emend; L-754,030; MK-869; ONO-7436

Appearance: Off-white solid

Formulation: N/A

CAS Number: 170729-80-3

Structure Available?: Yes

Peptide sequence: N/A

Salt Form: No

Molecular Formula: C₂₃H₂₁F₇N₄O₃

Molecular Weight: 534.43

Cell-Permeable?: Yes

Purity: ≥98% by HPLC

Solubilities: DMSO (>30 mg/ml)

Handling: Protect from air and light

Country of Origin: USA

Tag Line: A selective antagonist of human NK1 receptor

MDL Number: N/A

PubChem CID: 6918365

SMILES: CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)NN3)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

InChi Key: ATALOFNDEOCMKK-OITMNORJSA-N