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]

• Drug Type: Small molecular drug
• #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
  ChEBI ID: CHEMBL77538
  CAS Number: 247016-69-9
  TTD ID: D00FYF
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug Pharmacogenomic Perturbation (DPP)NEW: Click to Jump to the Detailed DPP Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE 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	[2]

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

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.