Details of the Drug

General Information of Drug (ID: DMWZK9U)

Drug Name
PMID20684603C24dd
Synonyms GTPL8550; BDBM50324512
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 455.3
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H20Cl2N6O
IUPAC Name
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(2-pyridin-2-ylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
Canonical SMILES
CC1=NC2=NC(=CN2C(=C1CN)C3=C(C=C(C=C3)Cl)Cl)C(=O)NCCC4=CC=CC=N4
InChI
InChI=1S/C22H20Cl2N6O/c1-13-17(11-25)20(16-6-5-14(23)10-18(16)24)30-12-19(29-22(30)28-13)21(31)27-9-7-15-4-2-3-8-26-15/h2-6,8,10,12H,7,9,11,25H2,1H3,(H,27,31)
InChIKey
JGJABGSOYWQCSC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46900258
TTD ID
D08NMS

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]
Dipeptidyl peptidase 8 (DPP-8) TTJGLZF DPP8_HUMAN Inhibitor [1]
Dipeptidyl peptidase 9 (DPP-9) TTNDUL7 DPP9_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 Discovery agent
ICD Disease Classification N.A.
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 Discovery of 6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamides as potent, selective dipeptidyl peptidase-4 (DPP4) inhibitors. J Med Chem. 2010 Aug 12;53(15):5620-8.