Details of the Drug

General Information of Drug (ID: DMQTEPY)

Drug Name

9-Propyl-9H-adenine

Synonyms

9-propyl-9h-purin-6-amine; CHEMBL475023; 707-98-2; 9-propyl-9H-purin-6-ylamine; 9-Propyl-9H-adenine; 9-propylpurin-6-amine; 9-propyladenine; NSC61961; AC1Q4VHN; AC1L6K9K; SCHEMBL233405; 9-Propyl-9H-purine-6-amine; CTK5D3013; DTXSID10289561; BDBM50256891; NSC-61961

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)

0.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

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

Cross-matching ID

PubChem CID: 247436
CAS Number: 707-98-2
TTD ID: D04WHE

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.