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Denagliptin tosylate

CAT: 0931-T31378-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T31378-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
811432-66-3
Target
Others, Proteasome
Related Pathways
Ubiquitination, Others, Proteases/Proteasome
Bioactivity
Denagliptin (GW823093 or GSK-823093) is a dipeptidyl peptidase IV (DPP-IV) inhibitor.
Smiles
S(=O)(=O)(O)C1=CC=C(C)C=C1.C([C@@H](C(=O)N1[C@H](C#N)C[C@H](F)C1)N)(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3
Molecular Formula
C27H26F3N3O4S
Molecular Weight
545.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Denagliptin Tosylate

Denagliptin Tosylate is the tosylate salt form of denagliptin, a potent, selective, orally bioavailable, fluoropyrrolidine-based inhibitor of dipeptidyl peptidase 4 (DPP-4), with hypoglycemic activity.

CAS Number811432-66-3
PubChem CID11466916
IUPAC Name(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
Molecular FormulaC27H26F3N3O4S
Molecular Weight545.6
Topological Polar Surface Area133
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity748
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1[C@@H](CN([C@@H]1C#N)C(=O)[C@H](C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)N)F
InChI
InChI=1S/C20H18F3N3O.C7H8O3S/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,16-19H,9,11,25H2;2-5H,1H3,(H,8,9,10)/t16-,17-,19-;/m0./s1
InChIKey
MSCWUTTUQLYJFT-QMBKNIKNSA-N
Chemical Structure
2D Structure
2D structure of Denagliptin Tosylate
CAS: 811432-66-3
CID: 11466916
Formula: C27H26F3N3O4S
MW: 545.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass545.15961198
Monoisotopic Mass545.15961198
Topological Polar Surface Area133 Ų
Heavy Atom Count38
Formal Charge0
Complexity748
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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