Details of the Drug

General Information of Drug (ID: DM5DCPF)

Drug Name

8-Bromo-9-(2-butyl)-9H-adenine

Synonyms

CHEMBL505089; 202136-43-4; (8-bromo-9-butyl-9H-purin-6-yl)amine; 8-Bromo-9-(2-butyl)-9H-adenine; 8-bromo-9-butyladenine; SCHEMBL1965296; CTK4E3576; DTXSID80469393; FKNNQOCJLMQVAV-UHFFFAOYSA-N; BDBM50256953; AKOS015965383; 9H-Purin-6-amine,8-bromo-9-butyl-

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)

1.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H12BrN5
IUPAC Name: 8-bromo-9-butylpurin-6-amine
Canonical SMILES: CCCCN1C2=NC=NC(=C2N=C1Br)N
InChI: InChI=1S/C9H12BrN5/c1-2-3-4-15-8-6(14-9(15)10)7(11)12-5-13-8/h5H,2-4H2,1H3,(H2,11,12,13)
InChIKey: FKNNQOCJLMQVAV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11608719
CAS Number: 202136-43-4
TTD ID: D0S6QA

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.