Details of the Drug

General Information of Drug (ID: DM7G8KR)

Drug Name
KR-62436
Synonyms
KR-62436; CHEMBL184651; 761414-79-3; KR-60436 free base; SCHEMBL1083441; AOB5513; BDBM50150854; NCGC00165817-01; 6-{2-[2-(5-Cyano-4,5-dihydro-pyrazol-1-yl)-2-oxo-ethylamino]-ethylamino}-nicotinonitrile; 6-(2-(2-(5-cyano-4,5-dihydro-1H-pyrazol-1-yl)-2-oxoethylamino)ethylamino)nicotinonitrile; 3-Pyridinecarbonitrile, 6-((2-((2-(5-cyano-4,5-dihydro-1H-pyrazol-1-yl)-2-oxoethyl)amino)ethyl)amino)-; 1H-Pyrazole-5-carbonitrile, 1-(((2-((5-cyano-2-pyridinyl)amino)ethyl)amino)acetyl)-4,5-dihydro-
Indication
Disease Entry ICD 11 Status REF
Non-insulin dependent diabetes 5A11 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 297.32
Logarithm of the Partition Coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C14H15N7O
IUPAC Name
6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
Canonical SMILES
C1C=NN(C1C#N)C(=O)CNCCNC2=NC=C(C=C2)C#N
InChI
InChI=1S/C14H15N7O/c15-7-11-1-2-13(19-9-11)18-6-5-17-10-14(22)21-12(8-16)3-4-20-21/h1-2,4,9,12,17H,3,5-6,10H2,(H,18,19)
InChIKey
XNYVGGJJENHRBZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11403745
CAS Number
761414-79-3
TTD ID
D05LYC

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Non-insulin dependent 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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Medicinal chemistry approaches to the inhibition of dipeptidyl peptidase-4 for the treatment of type 2 diabetes. Bioorg Med Chem. 2009 Mar 1;17(5):1783-802.