| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000493 | 2 |
|
713.574 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C28H37N5O13P2/c1-14(6-7-16-21(34)19-17(9-43-28(19)37)15(2)24(16)42-3)5-4-8-44-47(38,39)13-48(40,41)45-10-18-22(35)23(36)27(46-18)33-12-32-20-25(29)30-11-31-26(20)33/h6,11-12,18,22-23,27,34-36H,4-5,7-10,13H2,1-3H3,(H,38,39)(H,40,41)(H2,29,30,31)/b14-6+/t18-,22-,23-,27?/m0/s1 |
| InChI Key | GEDBIZYYBQEOSL-OCLPFOHUSA-N |
| SMILES | COc1c(C)c2c(c(O)c1C/C=C(\C)CCCOP(=O)(O)CP(=O)(O)OC[C@@H]1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2 |
| Molecular Formula | C28H37N5O13P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.051 | Computed by RDKit |
| Heavy Atom Count | 48 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 16 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 14 | Computed by RDKit |
| Topological Polar Surface Area | 268.130 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 300.0 | nM | Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II isoform) | CHEMBL1131476 |
| K562 | IC50 | = | 1500.0 | nM | Inhibitory activity against growth of human erythroleukemia K652 cells | CHEMBL1131476 |