| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.003788 | 0 |
|
560.501 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C21H33N6O10P/c1-20(2,3)18(29)32-10-35-38(31,36-11-33-19(30)21(4,5)6)34-8-13-12(28)7-14(37-13)27-17-15(25-26-27)16(22)23-9-24-17/h9,12-14,28H,7-8,10-11H2,1-6H3,(H2,22,23,24)/t12-,13-,14-/m1/s1 |
| InChI Key | GLRVVZZKJZPIAN-MGPQQGTHSA-N |
| SMILES | CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2nnc3c(N)ncnc32)C[C@H]1O |
| Molecular Formula | C21H33N6O10P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.703 | Computed by RDKit |
| Heavy Atom Count | 38 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 16 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 10 | Computed by RDKit |
| Topological Polar Surface Area | 209.330 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| CCRF-CEM | Control | = | 11.0 | % | Percent control of DNA synthesis in CEM cells | CHEMBL1135827 |
| CCRF-CEM | Control | = | 3.0 | % | Percent control of RNA synthesis in CEM cells | CHEMBL1135827 |
| CCRF-CEM | Control | = | 95.0 | % | Percent control of protein synthesis in CEM cells | CHEMBL1135827 |
| DNA polymerase alpha subunit | Ki | = | 156000.0 | nM | Ability to inhibit the incorporation of dATP into DNA by DNA polymerase alpha | CHEMBL1135827 |