sitagliptin

Ligand id: 6286

Name: sitagliptin

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 77.04
Molecular weight 407.12
XLogP 2.81
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (2006))
IUPAC Name
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
International Nonproprietary Names
INN number INN
8692 sitagliptin
Synonyms
Januvia® | MK-0431
Database Links
CAS Registry No. 486460-32-6
ChEBI CHEBI:40237
ChEMBL Ligand CHEMBL1422
DrugBank Ligand DB07214
PubChem CID 4369359
RCSB PDB Ligand 715
Search Google for chemical match using the InChIKey MFFMDFFZMYYVKS-SECBINFHSA-N
Search Google for chemicals with the same backbone MFFMDFFZMYYVKS
Search PubMed clinical trials sitagliptin
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Search UniChem for chemical match using the InChIKey MFFMDFFZMYYVKS-SECBINFHSA-N
Search UniChem for chemicals with the same backbone MFFMDFFZMYYVKS
SynPHARM 78465 (in complex with dipeptidyl peptidase 4)
Wikipedia Sitagliptin
Comments
Marketed formulations may contain sitagliptin phosphate monohydrate (PubChem CID 11591741).