Details of the Drug

General Information of Drug (ID: DM2UQ0R)

• Drug Name: 9-(2-Hydroxypropyl)-9H-adenine
• Synonyms: 9-(2-Hydroxypropyl)adenine; 1-(6-aminopurin-9-yl)propan-2-ol; CHEMBL504495; MJZYTEBKXLVLMY-UHFFFAOYSA-N; 9-(2-Hydroxypropyl)-9H-adenine; AC1L1CKL; 9H-Purine-9-ethanol, 6-amino-.alpha.-methyl-; SCHEMBL904363; CTK6A8458; 9-(2-Hydroxy-1-propyl)adenine; BCP14341; BDBM50257055; 3-(6-Amino-9-purinyl)-2-propanol; AKOS010941288; TRA0093894; AN-7936; 1-(6-Amino-purin-9-yl)-propan-2-ol; SY022843; A3032; 4CH-024207; 4CH-018216; 1-(6-Amino-9H-purin-9-yl)-2-propanol #; MFCD07369451 (97+%)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 193.21
  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: C8H11N5O
  IUPAC Name: 1-(6-aminopurin-9-yl)propan-2-ol
  Canonical SMILES: CC(CN1C=NC2=C(N=CN=C21)N)O
  InChI: InChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)
  InChIKey: MJZYTEBKXLVLMY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1942
  TTD ID: D0Q6KO

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]

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.