Details of the Drug

General Information of Drug (ID: DMSWQY7)

Drug Name

9-But-3-enyl-9H-adenine

Synonyms

CHEMBL510907; 9-But-3-enyl-9H-adenine; BDBM50256954

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)

1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H11N5
IUPAC Name: 9-but-3-enylpurin-6-amine
Canonical SMILES: C=CCCN1C=NC2=C(N=CN=C21)N
InChI: InChI=1S/C9H11N5/c1-2-3-4-14-6-13-7-8(10)11-5-12-9(7)14/h2,5-6H,1,3-4H2,(H2,10,11,12)
InChIKey: LMZZJSTVOIDJFV-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]

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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.