Details of the Drug

General Information of Drug (ID: DM9HKOM)

Drug Name

NVP-DPP728

Synonyms

NVP-DPP728; HCX5M1YIOM; UNII-HCX5M1YIOM; CHEMBL77538; NVP-DPP-728; NVP-728; 247016-69-9; dpp-728; BMCL15687 Compound 2; cyanopyrrolidine derivative 2; SCHEMBL160102; BDBM11113; cyano-(S)-pyrrolidine deriv. 1; ZINC26396245; AKOS030529265; LS-137333; (2S)-1-(2-((2-((5-Cyano-2-pyridyl)amino)ethyl)amino)acetyl)pyrrolidine-2-carbonitrile; 1-[[[2-[(5-cyanopyridin-2-yl)amino]ethyl]amino]acetyl]-2-cyano-(s)-pyrroli-dine; (S)-6-((2-((2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl)amino)ethyl)amino)nicotinonitrile; 3-Pyridinecarbonitrile, 6-((2

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

298.34

Logarithm of the Partition Coefficient (xlogp)

0.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C15H18N6O
IUPAC Name: 6-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
Canonical SMILES: C1C[C@H](N(C1)C(=O)CNCCNC2=NC=C(C=C2)C#N)C#N
InChI: InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/m0/s1
InChIKey: VFFZWMWTUSXDCB-ZDUSSCGKSA-N

Cross-matching ID

PubChem CID: 9796290
CAS Number: 247016-69-9
TTD ID: D00FYF

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	[2]

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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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800012640)
2	A three-dimensional pharmacophore model for dipeptidyl peptidase IV inhibitors. Eur J Med Chem. 2008 Aug;43(8):1603-11.