Details of the Drug

General Information of Drug (ID: DMSGU2L)

Drug Name
9-Cyclopentyl-9H-adenine
Synonyms 9-Cyclopentyl-9H-purin-6-ylamine
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) 203.24
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H13N5
IUPAC Name
9-cyclopentylpurin-6-amine
Canonical SMILES
C1CCC(C1)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C10H13N5/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-7/h5-7H,1-4H2,(H2,11,12,13)
InChIKey
KTJWHJNBTXITCB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12852
ChEBI ID
CHEMBL294590
CAS Number
715-91-3
TTD ID
D0B3UE
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Inhibitor [1]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [2]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [2]
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References

1 N6,9-disubstituted adenines: potent, selective antagonists at the A1 adenosine receptor. J Med Chem. 1991 Sep;34(9):2877-82.
2 8-Bromo-9-alkyl adenine derivatives as tools for developing new adenosine A2A and A2B receptors ligands. Bioorg Med Chem. 2009 Apr 1;17(7):2812-22.