| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.003102 | 2 |
|
687.536 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C26H35N5O13P2/c1-4-16-29-23(27)18-24(30-16)31(11-28-18)25-21(34)20(33)15(44-25)10-43-46(38,39)8-7-45(36,37)42-6-5-13-19(32)17-14(9-41-26(17)35)12(2)22(13)40-3/h11,15,20-21,25,32-34H,4-10H2,1-3H3,(H,36,37)(H,38,39)(H2,27,29,30)/t15-,20-,21-,25-/m0/s1 |
| InChI Key | YBPODBKWVXLEEK-BAMHEFAISA-N |
| SMILES | CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)CCP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@H](O)[C@@H]3O)c2n1 |
| Molecular Formula | C26H35N5O13P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.930 | Computed by RDKit |
| Heavy Atom Count | 46 | 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 | 13 | 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 1 | Ki | = | 99.0 | nM | Inhibition of human IMPDH1 by Spectrophotometry | CHEMBL1681750 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 73.0 | nM | Inhibition of human IMPDH2 by Spectrophotometer | CHEMBL1681750 |
| K562 | IC50 | = | 4000.0 | nM | Antiproliferative activity against human K562 cells after 72 hrs by MTS assay | CHEMBL1681750 |