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Cetagliptin

CAT: 0013-GTR19241538-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241538-02Size:50 mg
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Description
Cetagliptin is a DPP-4 and CYP2D6 inhibitor (IC50 = 6 μM) that acts as a P-glycoprotein substrate. It is used in diabetes research to study mechanisms of glycemic control by preserving incretin hormones like GLP-1 in both in vitro and in vivo models.
CAS Number
2243737-33-7
Field of Research
Metabolism Research, Neuroscience, Pharmacology & Drug Discovery, Protein Biochemistry
Smiles
P (=O) (O) (O) O.C (F) (F) (F) C=1N2C ([C@@H] (C) N (C (C[C@@H] (CC3=C (F) C=C (F) C (F) =C3) N) =O) CC2) =CN1
Molecular Formula
C18H21F6N4O5P
Molecular Weight
518.35
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cetagliptin
CAS Number2243737-33-7
PubChem CID172677438
IUPAC Name(3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
Molecular FormulaC18H21F6N4O5P
Molecular Weight518.3
Topological Polar Surface Area142
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity643
SMILES
C[C@@H]1C2=CN=C(N2CCN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N)C(F)(F)F.OP(=O)(O)O
InChI
InChI=1S/C18H18F6N4O.H3O4P/c1-9-15-8-26-17(18(22,23)24)28(15)3-2-27(9)16(29)6-11(25)4-10-5-13(20)14(21)7-12(10)19;1-5(2,3)4/h5,7-9,11H,2-4,6,25H2,1H3;(H3,1,2,3,4)/t9-,11-;/m1./s1
InChIKey
OZJGFWPPILNFKT-FOKYBFFNSA-N
Chemical Structure
2D Structure
2D structure of Cetagliptin
CAS: 2243737-33-7
CID: 172677438
Formula: C18H21F6N4O5P
MW: 518.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Exact Mass518.11537575
Monoisotopic Mass518.11537575
Topological Polar Surface Area142 Ų
Heavy Atom Count34
Formal Charge0
Complexity643
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-170569Cetagliptin

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