Details of the Drug

General Information of Drug (ID: DMQT3WJ)

Drug Name
CHLORODEOXYURIDINE
Synonyms
Chlorodeoxyuridine; 5-Chlorodeoxyuridine; 5-Chloro-2'-deoxyuridine; CldU; 50-90-8; BRN 0546807; CHEMBL505732; Uridine, 5-chloro-2'-deoxy-; Uridine,5-chloro-2'-deoxy-; 5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione; 5-Chloro-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione; 2'-Deoxy-5-chlorouridine; 5-Chloro-dUrd; 5-Chloro-2 -deoxyuridine; AC1L23DV; AC1Q77TD; SCHEMBL1469771; CTK4J3337; NJCXGFKPQSFZIB-RRKCRQDMSA-N; MolPort-001-814-149
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) 262.65
Logarithm of the Partition Coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H11ClN2O5
IUPAC Name
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Canonical SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Cl)CO)O
InChI
InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChIKey
NJCXGFKPQSFZIB-RRKCRQDMSA-N
Cross-matching ID
PubChem CID
65510
ChEBI ID
CHEMBL505732
CAS Number
50-90-8
TTD ID
D0K6QS
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
Mycobacterium Thymidine monophosphate kinase (MycB tmk) TT5B8AX KTHY_MYCTU Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Substituted benzyl-pyrimidines targeting thymidine monophosphate kinase of Mycobacterium tuberculosis: synthesis and in vitro anti-mycobacterial ac... Bioorg Med Chem. 2008 Jun 1;16(11):6075-85.