Details of the Drug

General Information of Drug (ID: DML0S8M)

Drug Name
2-chloro-6(methylamino)purine
Synonyms
2-Chloro-6(methylamino)purine; 82499-02-3; 2-CHLORO-N-METHYL-9H-PURIN-6-AMINE; 2-chloro-N-methyl-7H-purin-6-amine; CHEMBL446449; 2-Chloro-6-(methylamino)purine; 2-CHLORO-6-(N-METHYLAMINO)-9H-PURINE; ACMC-20anyt; PubChem9784; 2-chloro-6-methylaminopurine; SCHEMBL130696; AC1NE105; CTK5E9746; DTXSID00404544; RIAVUEFUPHOGJY-UHFFFAOYSA-N; 2-Chloro-6-methylamino-9H-purine; NSC15416; ZINC4429067; NSC-15416; BDBM50208873; AKOS006283488; AKOS015894684; 2-Chloro-6(methylamino)purine, 97%; AB44277; TC-170732
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) 183.6
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C6H6ClN5
IUPAC Name
2-chloro-N-methyl-7H-purin-6-amine
Canonical SMILES
CNC1=NC(=NC2=C1NC=N2)Cl
InChI
InChI=1S/C6H6ClN5/c1-8-4-3-5(10-2-9-3)12-6(7)11-4/h2H,1H3,(H2,8,9,10,11,12)
InChIKey
RIAVUEFUPHOGJY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4584789
ChEBI ID
CHEMBL446449
CAS Number
82499-02-3
TTD ID
D0D9OC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Xanthine dehydrogenase/oxidase (XDH) TT7RJY8 XDH_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The screening and characterization of 6-aminopurine-based xanthine oxidase inhibitors. Bioorg Med Chem. 2007 May 15;15(10):3450-6.