ALOGLIPTIN

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Synonyms
Status
Molecule Category Free-form
ATC A10BH04
UNII JHC049LO86
EPA CompTox DTXSID90234130

Structure

InChI Key ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Smiles Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChI
InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N5O2
Molecular Weight 339.4
AlogP 0.39
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 97.05
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 1-24 2.4-28.5 - 45-96.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1-24 2.4-28.5 - 85.1-96.7
Mus musculus
- - - - 0.5-83.8
Rattus norvegicus
- - - - 45

Related Entries

Cross References

Resources Reference
ChEBI 72323
ChEMBL CHEMBL376359
DrugBank DB06203
DrugCentral 4340
FDA SRS JHC049LO86
Guide to Pharmacology 6319
PDB T22
PubChem 11450633
SureChEMBL SCHEMBL121028
ZINC ZINC000014961096
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