| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.002244 | 4 |
|
667.487 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H27N7O13P2S/c21-16-10-18(24-5-23-16)27(6-25-10)20-14(31)11(28)8(39-20)1-2-41(33,34)40-42(35,36)37-3-9-12(29)13(30)15(38-9)19-26-7(4-43-19)17(22)32/h4-6,8-9,11-15,20,28-31H,1-3H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12-,13-,14-,15-,20-/m1/s1 |
| InChI Key | UJSASKKNKUYYGG-HVIRUEHBSA-N |
| SMILES | NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1 |
| Molecular Formula | C20H27N7O13P2S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.846 | Computed by RDKit |
| Heavy Atom Count | 43 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 18 | Computed by RDKit |
| Hydrogen Bond Donor Count | 8 | Computed by RDKit |
| Rotatable Bond Count | 11 | Computed by RDKit |
| Topological Polar Surface Area | 318.040 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| P388 | ID50 | = | 2.8 | uM | The cytotoxic concentration against P388 leukemia cell | CHEMBL1123434 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 17000.0 | nM | Compound was tested for inhibitory activity against Inosine-5'-monophosphate dehydrogenase, the type of inhibition in not competitive | CHEMBL1123434 |
| Unchecked | TAD | = | 13.0 | % | Compound was tested for its degradation by TAD-phosphodiesterase | CHEMBL1123434 |
| Unchecked | TAD | = | 37.6 | % | Compound was tested for its degradation by venom phosphodiesterase | CHEMBL1123434 |