Details of the Drug

General Information of Drug (ID: DMSW3KN)

Drug Name
6-(3-Methyl-benzyloxy)-9H-purin-2-ylamine
Synonyms
O6-Substituted Guanine Deriv. 32; CHEMBL405773; BDBM5492; AC1NS702; SCHEMBL12227591; O6-[3-(Methyl)Benzyl]Guanine; ZINC13475147; 2-Amino-6-(3 -methylbenzyl)oxypurine; 6-[(3-methylphenyl)methoxy]-9H-purin-2-amine
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) 255.28
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H13N5O
IUPAC Name
6-[(3-methylphenyl)methoxy]-7H-purin-2-amine
Canonical SMILES
CC1=CC(=CC=C1)COC2=NC(=NC3=C2NC=N3)N
InChI
InChI=1S/C13H13N5O/c1-8-3-2-4-9(5-8)6-19-12-10-11(16-7-15-10)17-13(14)18-12/h2-5,7H,6H2,1H3,(H3,14,15,16,17,18)
InChIKey
WSSNDTDMMVLPHS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5329516
TTD ID
D03XKK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin A2 (CCNA2) TTAMQ62 CCNA2_HUMAN Inhibitor [1]
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_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
Cyclin-dependent kinase 2 (CDK2) DTT CDK2 2.28E-06 0.12 0.19
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Probing the ATP ribose-binding domain of cyclin-dependent kinases 1 and 2 with O(6)-substituted guanine derivatives. J Med Chem. 2002 Aug 1;45(16):3381-93.