| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.004768 | 7 |
|
369.167 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C8H13N5O8P2/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-20-4-22(15,16)21-23(17,18)19/h3H,1-2,4H2,(H,15,16)(H2,17,18,19)(H3,9,11,12,14) |
| InChI Key | HTCVLHBMFDJHHS-UHFFFAOYSA-N |
| SMILES | Nc1nc(=O)c2ncn(CCOCP(=O)(O)OP(=O)(O)O)c2[nH]1 |
| Molecular Formula | C8H13N5O8P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.029 | Computed by RDKit |
| Heavy Atom Count | 23 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 202.880 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA polymerase alpha subunit | IC50 | > | 100000.0 | nM | Inhibition of human DNA polymerase alpha by microplate reader analysis | CHEMBL1649500 |
| DNA polymerase beta | IC50 | = | 13500.0 | nM | Inhibition of human DNA polymerase beta by microplate reader analysis | CHEMBL1649500 |
| DNA polymerase gamma subunit 1 | IC50 | Inhibition of human DNA polymerase gamma by microplate reader analysis | CHEMBL1649500 | |||