| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000373 | 4 |
|
774.599 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C26H32N8O14P2S/c27-21-15-23(33-26(32-21)29-6-11-4-2-1-3-5-11)34(10-30-15)25-19(38)17(36)14(47-25)8-45-50(42,43)48-49(40,41)44-7-13-16(35)18(37)20(46-13)24-31-12(9-51-24)22(28)39/h1-5,9-10,13-14,16-20,25,35-38H,6-8H2,(H2,28,39)(H,40,41)(H,42,43)(H3,27,29,32,33)/t13-,14-,16-,17-,18-,19-,20-,25-/m1/s1 |
| InChI Key | SVNOLUZFFOUIBF-RPOHOCHISA-N |
| SMILES | NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(NCc6ccccc6)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1 |
| Molecular Formula | C26H32N8O14P2S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.692 | Computed by RDKit |
| Heavy Atom Count | 51 | Computed by RDKit |
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 20 | Computed by RDKit |
| Hydrogen Bond Donor Count | 9 | Computed by RDKit |
| Rotatable Bond Count | 14 | Computed by RDKit |
| Topological Polar Surface Area | 339.300 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Unchecked | IC50 | Inhibition of horse liver alcohol dehydrogenase | CHEMBL1138261 | |||
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 45.0 | nM | Inhibition of human IMPDH type 1 | CHEMBL1138261 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 169.0 | nM | Inhibition of human IMPDH type 2 | CHEMBL1138261 |
| Unchecked | IC50 | = | 30000.0 | nM | Inhibition of horse liver malate dehydrogenase | CHEMBL1138261 |
| Unchecked | IC50 | > | 50000.0 | nM | Inhibition of horse liver lactate dehydrogenase | CHEMBL1138261 |