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Fosaprepitant dimeglumine

CAT: 0931-T1790-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T1790-01Size:5 mg
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CAS Number
265121-04-8
Target
Neurokinin receptor
Related Pathways
GPCR/G Protein, Neuroscience
Purity
0.9903
Bioactivity
Fosaprepitant dimeglumine (MK-0517) is the dimeglumine salt form of fosaprepitant, a water-soluble, N-phosphorylated prodrug of aprepitant with antiemetic activity. Upon intravenous administration and rapid conversion to aprepitant, this agent selectively binds to human substance P/neurokinin 1 (NK1) receptors in the central nervous system (CNS), inhibiting receptor binding of endogenous substance P and preventing substance P-induced emesis.
Smiles
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Molecular Formula
C37H56F7N6O16P
Molecular Weight
1004.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Fosaprepitant Dimeglumine

Fosaprepitant dimeglumine is an organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting. It has a role as a prodrug, an antiemetic and a neurokinin-1 receptor antagonist. It contains a fosaprepitant(2-).

CAS Number265121-04-8
PubChem CID135564864
IUPAC Name[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
Molecular FormulaC37H56F7N6O16P
Molecular Weight1004.8
Topological Polar Surface Area350
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count27
Rotatable Bond Count19
Heavy Atom Count67
Formal Charge0
Complexity1130
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=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
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
InChIKey
VRQHBYGYXDWZDL-OOZCZQCLSA-N
Chemical Structure
2D Structure
2D structure of Fosaprepitant Dimeglumine
CAS: 265121-04-8
CID: 135564864
Formula: C37H56F7N6O16P
MW: 1004.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1004.8
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count27
Rotatable Bond Count19
Exact Mass1004.33786385
Monoisotopic Mass1004.33786385
Topological Polar Surface Area350 Ų
Heavy Atom Count67
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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