Details of the Drug

General Information of Drug (ID: DMCR13E)

Drug Name
N4,N6-dibenzylpyrimidine-4,6-dicarboxamide
Synonyms N4,N6-dibenzylpyrimidine-4,6-dicarboxamide; CHEMBL468901; 135002-40-3; ZINC14574; BDBM16594; Pyrimidine Dicarboxamide Inhibitor, 2; N,N -dibenzylpyrimidine-4,6-dicarboxamide; AX8335280
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 346.4
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H18N4O2
IUPAC Name
4-N,6-N-dibenzylpyrimidine-4,6-dicarboxamide
Canonical SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C20H18N4O2/c25-19(21-12-15-7-3-1-4-8-15)17-11-18(24-14-23-17)20(26)22-13-16-9-5-2-6-10-16/h1-11,14H,12-13H2,(H,21,25)(H,22,26)
InChIKey
WIUCYEOLRGUYEH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15052873
TTD ID
D0R5MR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-13 (MMP-13) TTHY57M MMP13_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
Matrix metalloproteinase-13 (MMP-13) DTT MMP13 1.25E-03 0.76 1.3
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Calculation of binding free energies for non-zinc chelating pyrimidine dicarboxamide inhibitors with MMP-13. Bioorg Med Chem Lett. 2009 Jan 1;19(1):47-50.