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Retagliptin hydrochloride

CAT: 0931-T88355-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88355-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1174038-86-8
Target
Proteasome, Glucagon Receptor, Others
Related Pathways
Others, Proteases/Proteasome, GPCR/G Protein, Ubiquitination
Bioactivity
Retagliptin (SP2086) hydrochloride serves as a potent inhibitor of dipeptidyl peptidase-4 (DPP-4) and beta-amino acids. This compound aids in the management of type 2 diabetes and enhances glycemic control by extending the activity of intestinal hormones, notably glucagon-like peptide-1 (GLP-1) .
Smiles
C(OC)(=O)C1=C2N(C(C(F)(F)F)=N1)CCN(C(C[C@@H](CC3=C(F)C=C(F)C(F)=C3)N)=O)C2.Cl
Molecular Formula
C19H19ClF6N4O3
Molecular Weight
500.82
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Retagliptin hydrochloride
CAS Number1174038-86-8
PubChem CID44193829
IUPAC Namemethyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride
Molecular FormulaC19H19ClF6N4O3
Molecular Weight500.8
Topological Polar Surface Area90.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity698
SMILES
COC(=O)C1=C2CN(CCN2C(=N1)C(F)(F)F)C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N.Cl
InChI
InChI=1S/C19H18F6N4O3.ClH/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20;/h5,7,10H,2-4,6,8,26H2,1H3;1H/t10-;/m1./s1
InChIKey
DIUZSRUIUOLMSO-HNCPQSOCSA-N
Chemical Structure
2D Structure
2D structure of Retagliptin hydrochloride
CAS: 1174038-86-8
CID: 44193829
Formula: C19H19ClF6N4O3
MW: 500.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight500.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass500.1049871
Monoisotopic Mass500.1049871
Topological Polar Surface Area90.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity698
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes