| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.004325 | 0 |
|
399.451 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H25N5O4/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(28)24-20)21-11-25(18)16-9-14(27)15(10-26)29-16/h5-8,11,14-16,26-27H,2-4,9-10H2,1H3,(H2,22,23,24,28)/t14-,15+,16+/m0/s1 |
| InChI Key | HPXCEMUJBTUFGO-ARFHVFGLSA-N |
| SMILES | CCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1 |
| Molecular Formula | C20H25N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.847 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 125.290 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA polymerase alpha subunit | Ki | = | 37000.0 | nM | Compound was tested for its inhibitory activity against HeLa DNA polymerase alpha, Ki values were obtained in the absence of dGTP | CHEMBL1122564 |
| DNA polymerase alpha subunit | Ki | = | 22000.0 | nM | Compound was tested for its inhibitory activity against HeLa DNA polymerase alpha, Ki values were obtained in the absence of dGTP | CHEMBL1122564 |
| DNA polymerase alpha subunit | Ki | = | 2300.0 | nM | Compound was tested for its inhibitory activity against HeLa DNA polymerase alpha, Ki values were obtained in the absence of dGTP | CHEMBL1122564 |
| Thymidine kinase | EC50 | = | 25000.0 | nM | Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase | CHEMBL1124170 |