Details of the Drug

General Information of Drug (ID: DMHL901)

Drug Name
L-5-(bromovinyl)deoxyuridine
Synonyms CHEMBL261850; L-5-(bromovinyl)deoxyuridine; SCHEMBL4314668; BDBM50375781
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) 333.13
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C11H13BrN2O5
IUPAC Name
5-[(E)-2-bromoethenyl]-1-[(2S,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)/C=C/Br)CO)O
InChI
InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9-/m0/s1
InChIKey
ODZBBRURCPAEIQ-RNVICZODSA-N
Cross-matching ID
PubChem CID
25323027
TTD ID
D0D7FB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thymidine kinase 1 (TK1) TTP3QRF KITH_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thymidine kinase 1 (TK1) DTT TK1 1.14E-03 0.26 0.75
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Sensitivity of monkey B virus (Cercopithecine herpesvirus 1) to antiviral drugs: role of thymidine kinase in antiviral activities of substrate anal... Antimicrob Agents Chemother. 2007 Jun;51(6):2028-34.