Details of the Drug

General Information of Drug (ID: DMJXIC9)

Drug Name

Anagliptin

Synonyms

Anagliptin; 739366-20-2; UNII-K726J96838; suiny; CHEMBL1929396; (S)-N-(2-((2-(2-Cyanopyrrolidin-1-yl)-2-oxoethyl)amino)-2-methylpropyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide; K726J96838; CHEMBL1929387; N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide; Anagliptin [INN]; N-[2-({2-[(2s)-2-Cyanopyrrolidin-1-Yl]-2-Oxoethyl}amino)-2-Methylpropyl]-2-Methylpyrazolo[1,5-A]pyrimidine-6-Carboxamide; Anagliptin (JAN/INN); SCHEMBL905393; sk-0403

Indication

Disease Entry	ICD 11	Status	REF
Type-2 diabetes	5A11	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

383.4

Logarithm of the Partition Coefficient (xlogp)

0

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H25N7O2
IUPAC Name: N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
Canonical SMILES: CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N
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
InChIKey: LDXYBEHACFJIEL-HNNXBMFYSA-N

Cross-matching ID

PubChem CID: 44513473
ChEBI ID: CHEBI:136043
CAS Number: 739366-20-2
DrugBank ID: DB12417
TTD ID: D0T8XB

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	Modulator	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Dipeptidyl peptidase 4 (DPP4)	OT16MVL9	DPP4_HUMAN	Gene/Protein Processing	[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

Type-2 diabetes

ICD Disease Classification

5A11

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	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Diabetes Treatment. Diabetes Care. 2009 March; 32(3): e25-e30.
3	Dipeptidyl peptidase-4 inhibition prevents vascular aging in mice under chronic stress: Modulation of oxidative stress and inflammation. Chem Biol Interact. 2019 Dec 1;314:108842. doi: 10.1016/j.cbi.2019.108842. Epub 2019 Oct 2.