Details of the Drug

General Information of Drug (ID: DMZF3UN)

Drug Name

8-bromo-9-isobutyl-9H-purin-6-amine

Synonyms

CHEMBL474207; 8-bromo-9-isobutyl-9H-purin-6-amine; 8-Bromo-9-isobutyl-9H-adenine

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)

270.13

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H12BrN5
IUPAC Name: 8-bromo-9-(2-methylpropyl)purin-6-amine
Canonical SMILES: CC(C)CN1C2=NC=NC(=C2N=C1Br)N
InChI: InChI=1S/C9H12BrN5/c1-5(2)3-15-8-6(14-9(15)10)7(11)12-4-13-8/h4-5H,3H2,1-2H3,(H2,11,12,13)
InChIKey: RLPKQFORPDRBQT-UHFFFAOYSA-N

Cross-matching ID

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]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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.