Details of the Drug

General Information of Drug (ID: DMECWL1)

Drug Name
8-(2,6-Dichloro-phenyl)-9H-purine-2,6-diamine
Synonyms CHEMBL318601; 8-(2,6-dichlorophenyl)-9H-purine-2,6-diamine; 8-(2,6-dichlorophenyl)-7H-purine-2,6-diamine; AC1LAR9F; 8-(2,6-Dichloro-phenyl)-9H-purine-2,6-diamine; CTK7E1079; BDBM50059926
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) 295.12
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C11H8Cl2N6
IUPAC Name
8-(2,6-dichlorophenyl)-7H-purine-2,6-diamine
Canonical SMILES
C1=CC(=C(C(=C1)Cl)C2=NC3=NC(=NC(=C3N2)N)N)Cl
InChI
InChI=1S/C11H8Cl2N6/c12-4-2-1-3-5(13)6(4)9-16-7-8(14)17-11(15)19-10(7)18-9/h1-3H,(H5,14,15,16,17,18,19)
InChIKey
ZBIYAIOEBKNMQY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
473574
TTD ID
D0U0KY

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 Conformationally restricted analogues of trimethoprim: 2,6-diamino-8-substituted purines as potential dihydrofolate reductase inhibitors from Pneum... J Med Chem. 1997 Sep 12;40(19):3032-9.