Details of the Drug

General Information of Drug (ID: DMZQLBD)

Drug Name

9-Butyl-9H-adenine

Synonyms

2715-70-0; 9-butyl-9H-purin-6-ylamine; 9H-Purin-6-amine, 9-butyl-; 9-Butyl-9H-purin-6-amine; 9H-Purin-6-amine, 9-butyl- (9CI); CHEMBL449628; 9-Butyl-9H-adenine; 9-butylpurin-6-amine; 9-butyladenine; NSC19094; NSC 19094; Adenine, 9-butyl-; AC1L2PTM; AC1Q4VHO; 9H-Purin-6-amine,9-butyl-; SCHEMBL1074972; CTK4F9171; DTXSID10181617; MolPort-011-342-029; BKXMJMZKKNIYRD-UHFFFAOYSA-N; ZINC1562338; NSC-19094; BDBM50256951; AKOS012922662; MCULE-9977877843; 9-Butyl-9H-purin-6-amine, AldrichCPR

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)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H13N5
IUPAC Name: 9-butylpurin-6-amine
Canonical SMILES: CCCCN1C=NC2=C(N=CN=C21)N
InChI: InChI=1S/C9H13N5/c1-2-3-4-14-6-13-7-8(10)11-5-12-9(7)14/h5-6H,2-4H2,1H3,(H2,10,11,12)
InChIKey: BKXMJMZKKNIYRD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 75929
CAS Number: 2715-70-0
TTD ID: D04YUM

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)

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.