FOSAPREPITANT DIMEGLUMINE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII D35FM8T64X
EPA CompTox DTXSID50181095
Parent Compound: FOSAPREPITANT

Structure

InChI Key VRQHBYGYXDWZDL-OOZCZQCLSA-N
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(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H56F7N6O16P
Molecular Weight 1004.84
AlogP 4.37
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 129.91
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 1 receptor antagonist ANTAGONIST DailyMed

Target Conservation

Protein: Neurokinin 1 receptor
Description: Substance-P receptor
Organism : Homo sapiens
P25103 ENSG00000115353

Cross References

Resources Reference
ChEBI 64311
ChEMBL CHEMBL1201782
FDA SRS D35FM8T64X
PubChem 135413537
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