Details of the Drug

General Information of Drug (ID: DMVT2LW)

Drug Name
5-iodo,5'-deoxytubercidin
Synonyms
CHEMBL66280; 7-(5-Deoxy-Beta-D-Ribofuranosyl)-5-Iodo-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine; 5-iodo,5'-deoxytubercidin; 2i6a; 5-Iodo-5-deoxytubercidin; 5-Iodo-5'-deoxytubercidin; SCHEMBL6236636; BDBM14486; DB07173; 5I5; (2R,3R,4S,5R)-2-{4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl}-5-methyloxolane-3,4-diol; 5'-DEOXY-5-IODOTUBERCIDIN; (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL)TETRAHYDROFURAN-3,4-DIOL; (2R,3R,4S,5R)-2-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-methyloxolane-3,4-diol
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) 376.15
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C11H13IN4O3
IUPAC Name
(2R,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
Canonical SMILES
C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C3=C(N=CN=C32)N)I)O)O
InChI
InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1
InChIKey
NTXUAWGNGBSCRS-TZQXKBMNSA-N
Cross-matching ID
PubChem CID
9842606
ChEBI ID
CHEMBL66280
DrugBank ID
DB07173
TTD ID
D03SHX
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
Adenosine kinase (ADK) TTL732K ADK_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Crystal structures of human adenosine kinase inhibitor complexes reveal two distinct binding modes. J Med Chem. 2006 Nov 16;49(23):6726-31.