Details of the Drug

General Information of Drug (ID: DMBQLAI)

Drug Name

9-Isopropyl-9H-adenine

Synonyms

CHEMBL67199; 9-isopropyl-9H-purin-6-amine; 31601-35-1; 9-Isopropyl-9H-adenine; 9-propan-2-ylpurin-6-amine; SCHEMBL754007; AC1L987T; 6-Amino-9-isopropyl-9H-purine; 9-Isopropyl-9H-purin-6-ylamine; BDBM50013685; AKOS022639673; 9H-Purin-6-amine, 9-(1-methylethyl)-

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)

0.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C8H11N5
IUPAC Name: 9-propan-2-ylpurin-6-amine
Canonical SMILES: CC(C)N1C=NC2=C(N=CN=C21)N
InChI: InChI=1S/C8H11N5/c1-5(2)13-4-12-6-7(9)10-3-11-8(6)13/h3-5H,1-2H3,(H2,9,10,11)
InChIKey: BCMZIPWCRGOWEV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 414707
TTD ID: D0DB7A

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.