aprepitant (Emend) Report issue

Small molecule Approved FDA Priority Review FDA
AACT ChEMBL DrugBank Drug Central Drugs@FDA KEGG MeSH PubChem repoDB

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Chemistry

Mol. Mass

614.41

ALogP

4.37

Rule of 5

No

Rule of 3

No
Details
  • SMILES: C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
  • InChIKey: BARDROPHSZEBKC-OITMNORJSA-N
    InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL1199324   ChEMBL
fosaprepitant *

CHEMBL1201782   ChEMBL
fosaprepitant dimeglumine

CHEMBL1471   ChEMBL
aprepitant

1NF15YR6UY   NCATS
aprepitant

6L8OF9XRDC   NCATS
fosaprepitant

Fosaprepitant   Wikipedia

Aprepitant   Wikipedia

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