Fosaprepitant dimeglumineProduct ingredient for Fosaprepitant
- Name
- Fosaprepitant dimeglumine
- Drug Entry
- Fosaprepitant
Fosaprepitant is an intravenously administered antiemetic drug. It is a prodrug of Aprepitant. It aids in the prevention of acute and delayed nausea and vomiting associated with chemotherapy treatment.
- Accession Number
- DBSALT000089
- Structure
Structure for Fosaprepitant dimeglumine (DBSALT000089)
- Synonyms
- Not Available
- External IDs
- MK-0517
- UNII
- D35FM8T64X
- CAS Number
- 265121-04-8
- Weight
- Average: 1004.8337
Monoisotopic: 1004.337863721 - Chemical Formula
- C37H56F7N6O16P
- InChI Key
- VRQHBYGYXDWZDL-OOZCZQCLSA-N
- InChI
- InChI=1S/C23H22F7N4O6P.2C7H17NO5/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;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1
- IUPAC Name
- bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol); (3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid
- SMILES
- [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)CNC.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)CNC.[H][C@](C)(O[C@@]1([H])OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@@]1([H])C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
- External Links
- PubChem Compound
- 6918366
- ChemSpider
- 5293569
- ChEBI
- 64311
- ChEMBL
- CHEMBL1201782
- Wikipedia
- Fosaprepitant
- Predicted Properties
Property Value Source Water Solubility 0.00632 mg/mL ALOGPS logP 2.89 ALOGPS logP 2.44 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 1.05 Chemaxon pKa (Strongest Basic) 4.15 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 123.93 Å2 Chemaxon Rotatable Bond Count 21 Chemaxon Refractivity 138.63 m3·mol-1 Chemaxon Polarizability 49.82 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon