| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002933 | 4 |
|
697.513 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C21H29N7O14P2S/c1-2-10-26-17(22)11-19(27-10)28(6-24-11)21-15(32)13(30)9(41-21)4-39-44(36,37)42-43(34,35)38-3-8-12(29)14(31)16(40-8)20-25-7(5-45-20)18(23)33/h5-6,8-9,12-16,21,29-32H,2-4H2,1H3,(H2,23,33)(H,34,35)(H,36,37)(H2,22,26,27)/t8-,9+,12-,13+,14-,15+,16-,21+/m1/s1 |
| InChI Key | VWGKSBAVRZYWGP-OYHYZBQNSA-N |
| SMILES | CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)c2n1 |
| Molecular Formula | C21H29N7O14P2S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.742 | Computed by RDKit |
| Heavy Atom Count | 45 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 19 | Computed by RDKit |
| Hydrogen Bond Donor Count | 8 | Computed by RDKit |
| Rotatable Bond Count | 12 | 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 | = | 1.0 | nM | Inhibition of human IMPDH1 by Spectrophotometry | CHEMBL1681750 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 14.0 | nM | Inhibition of human IMPDH2 by Spectrophotometer | CHEMBL1681750 |
| K562 | IC50 | Antiproliferative activity against human K562 cells after 72 hrs by MTS assay | CHEMBL1681750 | |||