Details of the Drug

General Information of Drug (ID: DM80MTI)

Drug Name

9-(3-Hydroxypropyl)-9H-adenine

Synonyms

711-64-8; 9H-Purine-9-propanol, 6-amino-; CHEMBL445974; 9-(3-Hydroxypropyl)-9H-adenine; 3-(6-Amino-9H-purin-9-yl)propan-1-ol; 9-(3-Hydroxypropyl)adenine; Oprea1_108729; 9-(3'-hydroxypropyl)adenine; SCHEMBL1635576; CTK2H3970; DTXSID10500041; MolPort-014-160-140; ZINC5391161; BDBM50257052; 3-(6-aminopurin-9-yl)propan-1-ol; AKOS010941287; 3-(6-Amino-9H-purine-9-yl)-1-propanol

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)

193.21

Logarithm of the Partition Coefficient (xlogp)

-0.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C8H11N5O
IUPAC Name: 3-(6-aminopurin-9-yl)propan-1-ol
Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)CCCO)N
InChI: InChI=1S/C8H11N5O/c9-7-6-8(11-4-10-7)13(5-12-6)2-1-3-14/h4-5,14H,1-3H2,(H2,9,10,11)
InChIKey: BLZBVHFRNUTFCH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 12486289
CAS Number: 711-64-8
TTD ID: D0C1PS

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.