| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.002403 | 0 |
|
638.409 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C22H33BrN5O10P/c1-21(2,3)18(30)33-10-36-39(32,37-11-34-19(31)22(4,5)6)35-8-13-12(29)7-14(38-13)28-17-15(27-20(28)23)16(24)25-9-26-17/h9,12-14,29H,7-8,10-11H2,1-6H3,(H2,24,25,26)/t12-,13+,14+/m0/s1 |
| InChI Key | XAHWDJPOJQUJFQ-BFHYXJOUSA-N |
| SMILES | CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2c(Br)nc3c(N)ncnc32)C[C@@H]1O |
| Molecular Formula | C22H33BrN5O10P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 3.071 | Computed by RDKit |
| Heavy Atom Count | 39 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 15 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 10 | Computed by RDKit |
| Topological Polar Surface Area | 196.440 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| CCRF-CEM | Control | = | 53.0 | % | Percent control of DNA synthesis in CEM cells | CHEMBL1135827 |
| CCRF-CEM | Control | = | 14.0 | % | Percent control of RNA synthesis in CEM cells | CHEMBL1135827 |
| CCRF-CEM | Control | = | 94.0 | % | Percent control of protein synthesis in CEM cells | CHEMBL1135827 |
| DNA polymerase alpha subunit | Ki | = | 548000.0 | nM | Ability to inhibit the incorporation of dATP into DNA by DNA polymerase alpha | CHEMBL1135827 |