Details of the Drug

General Information of Drug (ID: DMFKVPA)

Drug Name

9-(sec-Butyl)-9H-adenine

Synonyms

CHEMBL466044; 9-(sec-Butyl)-9H-adenine; SCHEMBL240049

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)

191.23

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H13N5
IUPAC Name: 9-butan-2-ylpurin-6-amine
Canonical SMILES: CCC(C)N1C=NC2=C(N=CN=C21)N
InChI: InChI=1S/C9H13N5/c1-3-6(2)14-5-13-7-8(10)11-4-12-9(7)14/h4-6H,3H2,1-2H3,(H2,10,11,12)
InChIKey: WUUGZXPFGNZPJO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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)

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.