Details of the Drug

General Information of Drug (ID: DMAYWIN)

Drug Name
6-(Cyclohex-3-enylmethoxy)-9H-purin-2-ylamine
Synonyms CHEMBL115498; O6-Substituted Guanine Deriv. 27; AC1NS6ZQ; 9H-Purin-2-amine, 6-(3-cyclohexen-1-ylmethoxy)-; SCHEMBL6267556; BDBM5487; 220035-95-0; 6-(cyclohex-3-en-1-ylmethoxy)-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) 245.28
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H15N5O
IUPAC Name
6-(cyclohex-3-en-1-ylmethoxy)-7H-purin-2-amine
Canonical SMILES
C1CC(CC=C1)COC2=NC(=NC3=C2NC=N3)N
InChI
InChI=1S/C12H15N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-2,7-8H,3-6H2,(H3,13,14,15,16,17)
InChIKey
RXNXVXFFAAPSTR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5329512
ChEBI ID
CHEMBL115498
TTD ID
D01FJB
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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]
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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.