Details of the Drug

General Information of Drug (ID: DM4I0B1)

Drug Name

7-Propyl-7H-adenine

Synonyms

CHEMBL449108; 7-Propyl-7H-adenine; 7H-Purin-6-amine, 7-propyl-; BDBM50256892

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)

177.21

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C8H11N5
IUPAC Name: 7-propylpurin-6-amine
Canonical SMILES: CCCN1C=NC2=NC=NC(=C21)N
InChI: InChI=1S/C8H11N5/c1-2-3-13-5-12-8-6(13)7(9)10-4-11-8/h4-5H,2-3H2,1H3,(H2,9,10,11)
InChIKey: RKILQGBFRKICCA-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.