Details of the Drug

General Information of Drug (ID: DM1DS3B)

Drug Name

8-Bromo-9-methyl-9H-adenine

Synonyms

8-Bromo-9-methyl-9H-adenine; 8-bromo-9-methyladenine; CHEMBL510288; 56489-40-8; AC1LGJ6D; Oprea1_555380; SCHEMBL8832637; 8-bromo-9-methylpurin-6-amine; CTK1E1875; DTXSID90356366; ICJDGKILGBQWGF-UHFFFAOYSA-N; BDBM50256842; AKOS022687396; 6-Amino-8-bromo-9-methyl-9H-purine; 9H-Purin-6-amine, 8-bromo-9-methyl-

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)

228.05

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C6H6BrN5
IUPAC Name: 8-bromo-9-methylpurin-6-amine
Canonical SMILES: CN1C2=NC=NC(=C2N=C1Br)N
InChI: InChI=1S/C6H6BrN5/c1-12-5-3(11-6(12)7)4(8)9-2-10-5/h2H,1H3,(H2,8,9,10)
InChIKey: ICJDGKILGBQWGF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 822296
CAS Number: 56489-40-8
TTD ID: D0R8OK

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	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.