| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000715 | 4 |
|
715.364 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H26N6O14P2Se/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)9(39-20)3-37-42(34,35)40-41(32,33)36-2-8-12(27)14(29)16(38-8)10-1-7(4-43-10)18(22)31/h1,4-6,8-9,12-16,20,27-30H,2-3H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t8-,9-,12-,13-,14-,15-,16+,20-/m1/s1 |
| InChI Key | YULSESLRMNNQOO-FAAWYDDFSA-N |
| SMILES | NC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 |
| Molecular Formula | C20H26N6O14P2Se |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -2.704 | Computed by RDKit |
| Heavy Atom Count | 43 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 17 | Computed by RDKit |
| Hydrogen Bond Donor Count | 8 | Computed by RDKit |
| Rotatable Bond Count | 11 | Computed by RDKit |
| Topological Polar Surface Area | 314.380 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 580.0 | nM | The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 1 | CHEMBL1131220 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 260.0 | nM | The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 1 | CHEMBL1131220 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 1100.0 | nM | The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 2 | CHEMBL1131220 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 270.0 | nM | The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 2 | CHEMBL1131220 |