Details of the Drug

General Information of Drug (ID: DMRBX1D)

Drug Name
2-(6-amino-8-bromo-9H-purin-9-yl)ethanol
Synonyms
CHEMBL474058; 43047-77-4; 8-Bromo-9-(2-hydroxyethyl)-9H-adenine; 2-(6-amino-8-bromo-9H-purin-9-yl)ethanol; SCHEMBL987368; CTK1C8207; DTXSID50659527; HPCQLQBYCLLETI-UHFFFAOYSA-N; BDBM50257051; AKOS030562477; 9H-Purine-9-ethanol, 6-amino-8-bromo-; 2-(6-amino-8-bromo-purin-9-yl)ethanol; 6-amino-8-bromo-9-(2-hydroxyethyl)-9H-purine
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) 258.079
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C7H8BrN5O
IUPAC Name
2-(6-amino-8-bromopurin-9-yl)ethanol
Canonical SMILES
C1=NC(=C2C(=N1)N(C(=N2)Br)CCO)N
InChI
InChI=1S/C7H8BrN5O/c8-7-12-4-5(9)10-3-11-6(4)13(7)1-2-14/h3,14H,1-2H2,(H2,9,10,11)
InChIKey
HPCQLQBYCLLETI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44572469
ChEBI ID
CHEMBL474058
CAS Number
43047-77-4
TTD ID
D0P8MK
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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 [1]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Inhibitor [1]
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References

1 Insights into binding modes of adenosine A(2B) antagonists with ligand-based and receptor-based methods. Eur J Med Chem. 2010 Aug;45(8):3459-71.