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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL49935
CAS Number
19186-33-5
TTD ID
D0I7BL
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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]
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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.