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]
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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
CAS Number: 43047-77-4
TTD ID: D0P8MK

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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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.