| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001923 | 4 |
|
716.352 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14-,19-/m1/s1 |
| InChI Key | SKNBJMQZTZPCPF-QZTLEVGFSA-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)n1 |
| Molecular Formula | C19H25N7O14P2Se |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -3.309 | 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 | 327.270 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 33.0 | 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 | = | 62.0 | 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 | = | 21.0 | 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 | = | 26.0 | nM | The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 2 | CHEMBL1131220 |
| Unchecked | Ki | = | 40.0 | nM | Inhibition of IMP dehydrogenase | CHEMBL1155788 |