Details of the Drug

General Information of Drug (ID: DM8VZIY)

Drug Name

9-Allyl-8-bromo-9H-adenine

Synonyms

CHEMBL506888; 9-Allyl-8-bromo-9H-adenine; 8-Brom-9-allyladenin

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)

254.09

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C8H8BrN5
IUPAC Name: 8-bromo-9-prop-2-enylpurin-6-amine
Canonical SMILES: C=CCN1C2=NC=NC(=C2N=C1Br)N
InChI: InChI=1S/C8H8BrN5/c1-2-3-14-7-5(13-8(14)9)6(10)11-4-12-7/h2,4H,1,3H2,(H2,10,11,12)
InChIKey: RSFSQISQTSQYRO-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]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	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.