| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.002857 | 7 |
|
408.248 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C11H18N6O7P2/c12-11-15-9(14-7-1-2-7)8-10(16-11)17(5-13-8)3-4-23-6-25(18,19)24-26(20,21)22/h5,7H,1-4,6H2,(H,18,19)(H2,20,21,22)(H3,12,14,15,16) |
| InChI Key | RAGKALDUAYWVMO-UHFFFAOYSA-N |
| SMILES | Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)OP(=O)(O)O)c2n1 |
| Molecular Formula | C11H18N6O7P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 0.252 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| Topological Polar Surface Area | 194.940 | 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 | = | 33000.0 | 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 | |||