Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.005030 7 TRIFLUORIDINE
Target name Tax id
Dihydropyrimidine dehydrogenase [NADP(+)] 9913.0
Thymidine kinase 9913.0
180.085
Chemical Representations
InChI InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)
InChI Key LMNPKIOZMGYQIU-UHFFFAOYSA-N
SMILES O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1
Molecular Formula C5H3F3N2O2
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.082 Computed by RDKit
Heavy Atom Count 12 Computed by RDKit
Ring Count 1 Computed by RDKit
Hydrogen Bond Acceptor Count 2 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 0 Computed by RDKit
Topological Polar Surface Area 65.720 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Thymidine kinase Km = 14000.0 nM Activity of Vaccinia virus WR thymidine kinase assessed as ATP utilization by luciferase-based assay CHEMBL1145474
Thymidine kinase Vmax = 333.0 microM/min/mg Activity of Vaccinia virus WR thymidine kinase assessed as ATP utilization by luciferase-based assay CHEMBL1145474
Thymidine kinase Ratio = 24.0 Ratio of Vmax to Km for Vaccinia virus WR thymidine kinase CHEMBL1145474
Unchecked Km = 47000.0 nM Activity of human thymidine kinase 1 assessed as ATP utilization by luciferase-based assay CHEMBL1145474
Unchecked Vmax = 545.0 microM/min/mg Activity of human thymidine kinase 1 assessed as ATP utilization by luciferase-based assay CHEMBL1145474
Unchecked Ratio = 12.0 Ratio of Vmax to Km for human thymidine kinase 1 CHEMBL1145474
Dihydropyrimidine dehydrogenase [NADP(+)] Kinact = 0.23 /min Inactivation of bovine liver DHPDHase assessed as Kinact in presence of NADPH CHEMBL4616619