Details of the Drug

General Information of Drug (ID: DMRXB74)

• Drug Name: ARISTEROMYCIN
• Synonyms: 19186-33-5; 3-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol; NSC613806; NSC615828; NSC613807; NSC103526; Carbocyclic Lyxo-A; Carbocyclic Xylo-A; AC1Q4VH0; Cyclaradine Carbocyclic Ara A; SCHEMBL9820408; AC1L1D83; CTK4E0829; 3-(6-amino-9h-purin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol; NSC-613807; NSC-613806; NSC-615828; NSC-103526; J-012404; 1,2-Cyclopentanediol,5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)-, (1S,2R,3R,5R)-
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 265.27
  Logarithm of the Partition Coefficient (xlogp); -0.5
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C11H15N5O3
  IUPAC Name: (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
  Canonical SMILES: C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO
  InChI: InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
  InChIKey: UGRNVLGKAGREKS-GCXDCGAKSA-N
• Cross-matching ID:
  PubChem CID: 65269
  CAS Number: 19186-33-5
  TTD ID: D0I7BL

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]
Adenosylhomocysteinase (AHCY)	TTE2KUJ	SAHH_HUMAN	Inhibitor	[2]

References

• [1] Methanocarba analogues of purine nucleosides as potent and selective adenosine receptor agonists. J Med Chem. 2000 Jun 1;43(11):2196-203.
• [2] Synthesis of 2-modified aristeromycins and their analogs as potent inhibitors against Plasmodium falciparum S-adenosyl-L-homocysteine hydrolase. Bioorg Med Chem. 2008 Apr 1;16(7):3809-15.