IBD Research Resource Center

BioID	bio2618
Name	FOSAPREPITANT DIMEGLUMINE
ChEMBL ID	CHEMBL1201782
Molecular Formula	C37H56F7N6O16P
Molecular Weight	1004.84
Molecular Weight (Monoisotopic)	614.1165
Type	Small molecule
Max Phase	Phase 4
Target ID	Tar12
Target Name	Toll-like receptor 9 (TLR9)
Synonyms	EMEND\|FOSAPREPITANT (AS DIMEGLUMINE)\|FOSAPREPITANT DIMEGLUMINE\|FOSAPREPITANT MEGLUMINE\|Ivemend\|MK-0517
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;21-8-2-4(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);24-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1
Inchi Key	VRQHBYGYXDWZDL-OOZCZQCLSA-N
Molecular Species	ACID
Targets	2.0
Bioactivities	4.0
Np Likeness Score	-0.63
Records Key	['FOSAPREPITANT DIMEGLUMINE', 'FOSAPREPITANT DIMEGLUMINE', 'FOSAPREPITANT DIMEGLUMINE SALT', 'Fosaprepitant dimeglumine salt', 'FOSAPREPITANT DIMEGLUMINE', 'Fosaprepitant dimeglumine salt', 'FOSAPREPITANT DIMEGLUMINE']
Records Name	['FOSAPREPITANT DIMEGLUMINE', 'FOSAPREPITANT DIMEGLUMINE', 'FOSAPREPITANT DIMEGLUMINE SALT', 'Fosaprepitant dimeglumine salt', 'FOSAPREPITANT DIMEGLUMINE', 'Fosaprepitant dimeglumine salt', 'FOSAPREPITANT DIMEGLUMINE']
Withdrawn Flag	False
Orphan	0