Details of the Drug

General Information of Drug (ID: DMTI1VO)

Drug Name
2-(6-Cyclopentylamino-purin-9-yl)-ethanol
Synonyms CHEMBL320370; 2-(6-Cyclopentylamino-purin-9-yl)-ethanol; BDBM50009691
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) 247.3
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H17N5O
IUPAC Name
2-[6-(cyclopentylamino)purin-9-yl]ethanol
Canonical SMILES
C1CCC(C1)NC2=C3C(=NC=N2)N(C=N3)CCO
InChI
InChI=1S/C12H17N5O/c18-6-5-17-8-15-10-11(13-7-14-12(10)17)16-9-3-1-2-4-9/h7-9,18H,1-6H2,(H,13,14,16)
InChIKey
XVKHXAUTWLZBQD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15693950
TTD ID
D0NH5X

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 N6,9-disubstituted adenines: potent, selective antagonists at the A1 adenosine receptor. J Med Chem. 1991 Sep;34(9):2877-82.