Details of the Drug

General Information of Drug (ID: DM04QWX)

Drug Name

9-Cyclobutyl-9H-adenine

Synonyms

9-Cyclobutyladenine; 9-Cyclobutyl-9H-adenine; 9-cBuA; 9H-Purin-6-amine, 9-cyclobutyl-; 132406-73-6; 9-cyclobutylpurin-6-amine; CHEMBL455493; AC1L9QF6; 9-Cyclobutyl-9H-purin-6-amine; CTK4B7898; DTXSID80157526; BDBM50257000

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)

189.22

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H11N5
IUPAC Name: 9-cyclobutylpurin-6-amine
Canonical SMILES: C1CC(C1)N2C=NC3=C(N=CN=C32)N
InChI: InChI=1S/C9H11N5/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-6/h4-6H,1-3H2,(H2,10,11,12)
InChIKey: JGFAEEKLMAWINF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 452612
CAS Number: 132406-73-6
TTD ID: D0A6JX

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.