| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.004343 | 0 | PSI-352666 |
|
539.199 | ||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C11H17FN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1 |
| InChI Key | GFEXCNGIPRYQFE-GITKWUPZSA-N |
| SMILES | C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21 |
| Molecular Formula | C11H17FN5O13P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.968 | Computed by RDKit |
| Heavy Atom Count | 33 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 13 | Computed by RDKit |
| Hydrogen Bond Donor Count | 7 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 278.870 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| ADMET | CC50 | > | 100000.0 | nM | Cytotoxicity against human HuH7 cells | CHEMBL1629430 |
| Hepatitis C virus NS5B RNA-dependent RNA polymerase | IC50 | = | 5940.0 | nM | Inhibition of HCV NS5B polymerase | CHEMBL1629430 |
| Unchecked | IC50 | = | 5940.0 | nM | Inhibition of HCV NS5B polymerase | CHEMBL1671830 |
| Hepatitis C virus NS5B RNA-dependent RNA polymerase | IC50 | = | 99.0 | nM | Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled ribonucleotide monophosphates incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method | CHEMBL4622986 |
| DNA polymerase alpha subunit | Inhibition | = | 78.7 | % | Inhibition of human DNA polymerase alpha at 100 uM using calf DNA as substrate by microbeta scintillation counting method relative to control | CHEMBL4622986 |
| DNA polymerase beta | Inhibition | = | 14.3 | % | Inhibition of human DNA polymerase beta at 100 uM using calf DNA as substrate by microbeta scintillation counting method relative to control | CHEMBL4622986 |
| Unchecked | Inhibition | = | 24.6 | % | Inhibition of human DNA polymerase gamma at 100 uM using calf DNA as substrate by microbeta scintillation counting method relative to control | CHEMBL4622986 |
| Unchecked | IC50 | > | 100000.0 | nM | Inhibition of RNA polymerase 2 in human HeLa cell nuclear extract assessed as reduction in RNA transcription by polyacrylamide gel electrophoresis method | CHEMBL4622986 |
| Unchecked | Activity | Substrate activity at human mitochondrial RNA polymerase assessed as nucleotide incorporation into RNA at 100 uM using [33P]-labeled 5'-UUUUGCCGCGCC-3' and 3'-CGGCGCGGCACGTAAGGG-5' RNA/DNA primer/template by polyacrylamide gel electrophoresis method | CHEMBL4622986 | |||