Details of the Drug

General Information of Drug (ID: DMRNGV0)

Drug Name
N*6*-Benzyl-quinazoline-2,4,6-triamine
Synonyms
CHEMBL115474; N*6*-Benzyl-quinazoline-2,4,6-triamine; AC1LA5GO; ZINC5974540; BDBM50066486; N6-benzylquinazoline-2,4,6-triamine; 6-N-benzylquinazoline-2,4,6-triamine; 2,4-diamino-6-(benzylamino)quinazoline; 6-(Benzylamino)-2,4-quinazolinediamine
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) 265.31
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H15N5
IUPAC Name
6-N-benzylquinazoline-2,4,6-triamine
Canonical SMILES
C1=CC=C(C=C1)CNC2=CC3=C(C=C2)N=C(N=C3N)N
InChI
InChI=1S/C15H15N5/c16-14-12-8-11(6-7-13(12)19-15(17)20-14)18-9-10-4-2-1-3-5-10/h1-8,18H,9H2,(H4,16,17,19,20)
InChIKey
PTWJNRZKGULCMJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
462120
TTD ID
D07XLJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Polypeptide deformylase (PDF) TT9SL3Q DEFM_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
Polypeptide deformylase (PDF) DTT PDF 8.87E-16 -0.54 -0.86
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 CoMFA and CoMSIA analyses of Pneumocystis carinii dihydrofolate reductase, Toxoplasma gondii dihydrofolate reductase, and rat liver dihydrofolate r... J Med Chem. 2005 Mar 10;48(5):1448-69.