aprepitant

Ligand id: 3490

Name: aprepitant

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 74.86
Molecular weight 535.16
XLogP 6.83
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. Hale JJ, Mills SG, MacCoss M, Dorn CP, Finke PE, Budhu RJ, Reamer RA, Huskey SE, Luffer-Atlas D, Dean BJ et al.. (2000)
Phosphorylated morpholine acetal human neurokinin-1 receptor antagonists as water-soluble prodrugs.
J. Med. Chem.43 (6): 1234-41. [PMID:10737756]
2. Hale JJ, Mills SG, MacCoss M, Finke PE, Cascieri MA, Sadowski S, Ber E, Chicchi GG, Kurtz M, Metzger J et al.. (1998)
Structural optimization affording 2-(R)-(1-(R)-3, 5-bis(trifluoromethyl)phenylethoxy)-3-(S)-(4-fluoro)phenyl-4- (3-oxo-1,2,4-triazol-5-yl)methylmorpholine, a potent, orally active, long-acting morpholine acetal human NK-1 receptor antagonist.
J. Med. Chem.41 (23): 4607-14. [PMID:9804700]
3. Hornby PJ. (2001)
Central neurocircuitry associated with emesis.
Am. J. Med.111 Suppl 8A: 106S-112S. [PMID:11749934]