Details of the Drug

General Information of Drug (ID: DMMWGVI)

Drug Name

9-Benzyl-8-bromo-9H-adenine

Synonyms

9-benzyl-8-bromoadenine; CHEMBL151071; 9-benzyl-8-bromo-9H-purin-6-amine; 56046-34-5; 9-Benzyl-8-bromo-9H-adenine; 8-bromo-9-benzyladenine; N9-benzyl-8-bromoadenine; 8-Bromo-N9-benzyladenine; SCHEMBL4341941; OUPAEJUFVKPEHM-UHFFFAOYSA-N; BDBM50240851; 6-Amino-8-bromo-9-benzyl-9H-purine; 9-Benzyl-8-bromo-9H-purin-6-ylamine; 9-benzyl-8-bromo-9H-purin-6-yl amine

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)

304.15

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H10BrN5
IUPAC Name: 9-benzyl-8-bromopurin-6-amine
Canonical SMILES: C1=CC=C(C=C1)CN2C3=NC=NC(=C3N=C2Br)N
InChI: InChI=1S/C12H10BrN5/c13-12-17-9-10(14)15-7-16-11(9)18(12)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,16)
InChIKey: OUPAEJUFVKPEHM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9904551
TTD ID: D02RBK

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.