Details of the Drug

General Information of Drug (ID: DMZKGPV)

Drug Name
Gemigliptin
Synonyms
911637-19-9; UNII-5DHU18M5D6; 5DHU18M5D6; (S)-1-(2-Amino-4-(2,4-bis(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-7(8H)-yl)-4-oxobutyl)-5,5-difluoropiperidin-2-one; (S)-1-(2-amino-4-(2,4-bis(trifluoromethyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-4-oxobutyl)-5,5-difluoropiperidin-2-one; Gemigliptin [INN]; Gemigliptin (prop.INN); SCHEMBL1262740; CHEMBL3707235; CHEBI:134731; ZINC68245464; AKOS025290873; PB11419; DB12412; API0013914; AK170799; 2-Piperidinone, 1-((2S)-2-amino-4-(5,8-dihydro-2,4-
Indication
Disease Entry ICD 11 Status REF
Diabetic complication 5A2Y Phase 3 [1]
Type-2 diabetes 5A11 Phase 3 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 489.4
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C18H19F8N5O2
IUPAC Name
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
Canonical SMILES
C1CC(CN(C1=O)C[C@H](CC(=O)N2CCC3=C(C2)N=C(N=C3C(F)(F)F)C(F)(F)F)N)(F)F
InChI
InChI=1S/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/t9-/m0/s1
InChIKey
ZWPRRQZNBDYKLH-VIFPVBQESA-N
Cross-matching ID
PubChem CID
11953153
ChEBI ID
CHEBI:134731
CAS Number
911637-19-9
DrugBank ID
DB12412
TTD ID
D0ZD3C
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dipeptidyl peptidase 4 (DPP-4) TTDIGC1 DPP4_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Diabetic complication
ICD Disease Classification 5A2Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dipeptidyl peptidase 4 (DPP-4) DTT DPP4 9.54E-01 -0.27 -1.85
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01990469) Efficacy and Safety of Gemigliptin 50mg qd Added in Patients With Type 2 Diabetes Inadequately Controlled on Glimepiride and Metformin. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Evaluation of the pharmacokinetics of the DPP-4 inhibitor gemigliptin when coadministered with rosuvastatin or irbesartan to healthy subjects. Curr Med Res Opin. 2015 Feb;31(2):229-41.