Details of the Drug

General Information of Drug (ID: DM8IQX4)

Drug Name
5'-deoxy-5'-ureidoadenosine
Synonyms CHEMBL231952; 5''-deoxy-5''-ureidoadenosine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 309.28
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C11H15N7O4
IUPAC Name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylurea
Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNC(=O)N)O)O)N
InChI
InChI=1S/C11H15N7O4/c12-8-5-9(16-2-15-8)18(3-17-5)10-7(20)6(19)4(22-10)1-14-11(13)21/h2-4,6-7,10,19-20H,1H2,(H2,12,15,16)(H3,13,14,21)/t4-,6-,7-,10-/m1/s1
InChIKey
MRVWQDQRJFAPMW-KQYNXXCUSA-N
Cross-matching ID
PubChem CID
23661679
ChEBI ID
CHEMBL231952
TTD ID
D02YYQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosylhomocysteinase (AHCY) TTE2KUJ SAHH_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design, synthesis, and molecular modeling studies of 5'-deoxy-5'-ureidoadenosine: 5'-ureido group as multiple hydrogen bonding donor in the active ... Bioorg Med Chem Lett. 2007 Aug 15;17(16):4456-9.