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
CAS Number
50-90-8
TTD ID
D0K6QS

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.