Details of the Drug

General Information of Drug (ID: DMKW2PE)

Drug Name

8-Bromo-9-(2-hydroxypropyl)-9H-adenine

Synonyms

8-Bromo-9-(2-hydroxypropyl)-9H-adenine; CHEMBL475617; 98411-78-0

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)

272.1

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C8H10BrN5O
IUPAC Name: 1-(6-amino-8-bromopurin-9-yl)propan-2-ol
Canonical SMILES: CC(CN1C2=NC=NC(=C2N=C1Br)N)O
InChI: InChI=1S/C8H10BrN5O/c1-4(15)2-14-7-5(13-8(14)9)6(10)11-3-12-7/h3-4,15H,2H2,1H3,(H2,10,11,12)
InChIKey: MMKXSEBGGSBLDX-UHFFFAOYSA-N

Cross-matching ID

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)

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.