| Compound Info | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||||
|
NAs.003869 | 7 |
|
457.405 | |||||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H22F3N3O6/c1-11(2)8-26-17(24)16(18(29)25(3)19(26)30)14(27)9-32-15(28)10-31-13-6-4-5-12(7-13)20(21,22)23/h4-7,11H,8-10,24H2,1-3H3 |
| InChI Key | GNAUZIIPAUTCLG-UHFFFAOYSA-N |
| SMILES | CC(C)Cn1c(N)c(C(=O)COC(=O)COc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O |
| Molecular Formula | C20H22F3N3O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.609 | Computed by RDKit |
| Heavy Atom Count | 32 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 122.620 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA polymerase beta | Potency | = | 3981.1 | nM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | CHEMBL1201862 |
| ATPase family AAA domain-containing protein 5 | Potency | 3661.1 | nM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | CHEMBL1201862 | |
| DNA polymerase iota | Potency | 89125.1 | nM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | CHEMBL1201862 | |
| Geminin | Potency | 145.8 | nM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | CHEMBL1201862 | |
| Guanine nucleotide-binding protein G(s), subunit alpha | Potency | 3548.1 | nM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | CHEMBL1201862 | |