anagliptin   Click here for help

GtoPdb Ligand ID: 11582

Synonyms: compound 4a [PMID: 22019046] | CWP-403 | SK-0403 | SK0403 | Suiny®
Approved drug PDB Ligand
anagliptin is an approved drug (Japan (2012))
Compound class: Synthetic organic
Comment: Anagliptin (SkK-0403) is a dipeptidyl peptidase-4 (DPP4) inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 115.42
Molecular weight 383.21
XLogP 0.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#C[C@@H]1CCCN1C(=O)CNC(CNC(=O)c1cnc2n(c1)nc(c2)C)(C)C
Isomeric SMILES N#C[C@@H]1CCCN1C(=O)CNC(CNC(=O)c1cnc2n(c1)nc(c2)C)(C)C
InChI InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1
InChI Key LDXYBEHACFJIEL-HNNXBMFYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (Japan (2012))
International Nonproprietary Names Click here for help
INN number INN
9246 anagliptin
Synonyms Click here for help
compound 4a [PMID: 22019046] | CWP-403 | SK-0403 | SK0403 | Suiny®
Database Links Click here for help
BindingDB Ligand 50359366
CAS Registry No. 739366-20-2 (source: WHO INN record)
ChEMBL Ligand CHEMBL1929396
DrugBank Ligand DB12417
GtoPdb PubChem SID 441604954
PubChem CID 44513473
RCSB PDB Ligand SKK
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