Details of the Drug

General Information of Drug (ID: DMLVCON)

Drug Name

8-Bromo-9-cyclohexyl-9H-adenine

Synonyms

8-Bromo-9-cyclohexyl-9H-adenine; CHEMBL516238; BDBM50256952

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)

296.17

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H14BrN5
IUPAC Name: 8-bromo-9-cyclohexylpurin-6-amine
Canonical SMILES: C1CCC(CC1)N2C3=NC=NC(=C3N=C2Br)N
InChI: InChI=1S/C11H14BrN5/c12-11-16-8-9(13)14-6-15-10(8)17(11)7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,13,14,15)
InChIKey: IVKXIMVGTFMPDF-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 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	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.