omarigliptin   Click here for help

GtoPdb Ligand ID: 8402

Synonyms: MK-3102 | MK3102
Compound class: Synthetic organic
Comment: Omarigliptin is an investigational long-acting inhibitor of dipeptidyl peptidase 4 (DPP4) [1]. The first DPP4 inhibitor to be clinically approved was sitagliptin. This has subsequently been joined by several more drugs such as vildagliptin, saxagliptin, linagliptin and alogliptin.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 98.83
Molecular weight 398.12
XLogP 0.93
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(c(c1)C1OCC(CC1N)N1Cc2c(C1)cn(n2)S(=O)(=O)C)F
Isomeric SMILES Fc1ccc(c(c1)[C@H]1OC[C@@H](C[C@@H]1N)N1Cc2c(C1)cn(n2)S(=O)(=O)C)F
InChI InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
MK-3102 | MK3102
Database Links Click here for help
CAS Registry No. 1226781-44-7
ChEMBL Ligand CHEMBL2105762
DrugCentral Ligand 5054
GtoPdb PubChem SID 252166612
PubChem CID 46209133
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