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

Topological Polar Surface Area (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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.
4	Hughes B: 2009 FDA drug approvals. Nat Rev Drug Discov. 2010 Feb;9(2):89-92.
5	Novel therapeutics for type 2 diabetes: incretin hormone mimetics (glucagon-like peptide-1 receptor agonists) and dipeptidyl peptidase-4 inhibitors. Pharmacol Ther. 2009 Oct;124(1):113-38.
6	Clinical pipeline report, company report or official report of Takeda (2009).
7	Boehringer Ingelheim. Product Development Pipeline. June 2 2009.
8	Emerging drug candidates of dipeptidyl peptidase IV (DPP IV) inhibitor class for the treatment of Type 2 Diabetes. Curr Drug Targets. 2009 Jan;10(1):71-87.
9	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
10	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1612).
11	Diabetes Treatment. Diabetes Care. 2009 March; 32(3): e25-e30.
12	Saxagliptin: a new dipeptidyl peptidase-4 inhibitor for type 2 diabetes. Cardiol Rev. 2010 Jul-Aug;18(4):213-7.
13	Clinical pipeline report, company report or official report of ShangHai APIs Chemical.