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Also known as: 666843-10-3, Mizagliflozin [inn], Mizagliflozin [who-dd], 1x96a704xv, Dsp-3235 free base, Kga-3235 free base

Molecular Formula

C₂₈H₄₄N₄O₈

Molecular Weight

564.7 g/mol

InChI Key

LREHMKLEOJAVMQ-TXKDOCKMSA-N

FDA UNII

1X96A704XV

1 2D Structure

Mizagliflozin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-dimethyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]propanamide

2.1.2 InChI

InChI=1S/C28H44N4O8/c1-15(2)21-19(25(32-31-21)40-26-24(36)23(35)22(34)20(13-33)39-26)12-17-7-8-18(11-16(17)3)38-10-6-9-30-14-28(4,5)27(29)37/h7-8,11,15,20,22-24,26,30,33-36H,6,9-10,12-14H2,1-5H3,(H2,29,37)(H,31,32)/t20-,22-,23+,24-,26+/m1/s1

2.1.3 InChI Key

LREHMKLEOJAVMQ-TXKDOCKMSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)OCCCNCC(C)(C)C(=O)N)CC2=C(NN=C2OC3C(C(C(C(O3)CO)O)O)O)C(C)C

2.1.5 Isomeric SMILES

CC1=C(C=CC(=C1)OCCCNCC(C)(C)C(=O)N)CC2=C(NN=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)C

2.2 Other Identifiers

2.2.1 UNII

1X96A704XV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-(3-(4-(3-(glucopyranosyloxy)-5-isopropyl-1h-pyrazol-4-ylmethyl)-3-methylphenoxy)propylamino)-2,2-dimethylpropionamide

2.3.2 Depositor-Supplied Synonyms

1. 666843-10-3

2. Mizagliflozin [inn]

3. Mizagliflozin [who-dd]

4. 1x96a704xv

5. Dsp-3235 Free Base

6. Kga-3235 Free Base

7. Mizagliflozin [inn:who-dd]

8. Unii-1x96a704xv

9. Gsk-1614235 Free Base

10. 3-((3-(4-((3-(beta-d-glucopyranosyloxy)-5-(propan-2-yl)-1h-pyrazol-4-yl)methyl)-3-methylphenoxy)propyl)amino)-2,2-dimethylpropanamide

11. 3-((3-(4-((5-isopropyl-3-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-1h-pyrazol-4-yl)methyl)-3-methylphenoxy)propyl)amino)-2,2-dimethylpropanamide

12. Propanamide, 3-((3-(4-((3-(beta-d-glucopyranosyloxy)-5-(1-methylethyl)-1h-pyrazol-4-yl)methyl)-3-methylphenoxy)propyl)amino)-2,2-dimethyl-

13. Schembl933325

14. Gtpl9547

15. Ex-a4127

16. S8939

17. Akos040742145

18. Hy-17638

19. Ms-30231

20. Cs-0016832

21. Gsk-1614235 Free Basedsp-3235 Free Base

22. Q27253060

23. 2,2-dimethyl-3-[3-[3-methyl-4-[[3-propan-2-yl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2h-pyrazol-4-yl]methyl]phenoxy]propylamino]propanamide

24. 2,2-dimethyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1h-pyrazol-4-yl]methyl]phenoxy]propylamino]propanamide

25. 3-((3-(4-((3-(.beta.-d-glucopyranosyloxy)-5-(propan-2-yl)-1h-pyrazol-4-yl)methyl)-3-methylphenoxy)propyl)amino)-2,2-dimethylpropanamide

26. 3-(3-{4-[3-(beta-d-glucopyranosyloxy)-5-isopropyl-1h-pyrazol-4-ylmethyl]-3-methylphenoxy}propylamino)-2,2-dimethylpropionamide

27. 3-[[3-[4-[[3-(beta-d-glucopyranosyloxy)-5-isopropyl-1h-pyrazole-4-yl]methyl]-3-methylphenoxy]propyl]amino]-2,2-dimethylpropanamide

28. Propanamide, 3-((3-(4-((3-(.beta.-d-glucopyranosyloxy)-5-(1-methylethyl)-1h-pyrazol-4-yl)methyl)-3-methylphenoxy)propyl)amino)-2,2-dimethyl-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₄₄N₄O₈
Molecular Weight	564.7 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	14
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	192
Heavy Atom Count	40
Formal Charge	0
Complexity	789
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1