| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000516 | 2 |
|
661.454 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C23H29N5O14P2/c1-10-12-5-38-23(32)14(12)16(29)11(19(10)37-2)3-4-39-43(33,34)9-41-44(35,36)40-6-13-17(30)18(31)22(42-13)28-8-27-15-20(24)25-7-26-21(15)28/h7-8,13,17-18,22,29-31H,3-6,9H2,1-2H3,(H,33,34)(H,35,36)(H2,24,25,26)/t13?,17-,18-,22?/m0/s1 |
| InChI Key | JHFFCCANVDNEQZ-RYDKOVQSSA-N |
| SMILES | COc1c(C)c2c(c(O)c1CCOP(=O)(O)COP(=O)(O)OCC1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2 |
| Molecular Formula | C23H29N5O14P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.257 | Computed by RDKit |
| Heavy Atom Count | 44 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 17 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 12 | Computed by RDKit |
| Topological Polar Surface Area | 277.360 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 87.0 | nM | Inhibition of human IMPDH1 | CHEMBL1145329 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 60.0 | nM | Inhibition of human IMPDH2 | CHEMBL1145329 |