| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002785 | 4 |
|
731.521 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C22H29F2N7O13P2S/c1-2-10-29-17(25)11-19(30-10)31(6-27-11)21-15(35)13(33)9(44-21)4-42-46(39,40)22(23,24)45(37,38)41-3-8-12(32)14(34)16(43-8)20-28-7(5-47-20)18(26)36/h5-6,8-9,12-16,21,32-35H,2-4H2,1H3,(H2,26,36)(H,37,38)(H,39,40)(H2,25,29,30)/t8-,9+,12-,13+,14-,15+,16-,21+/m1/s1 |
| InChI Key | JWZHBTRKRUMAIX-OYHYZBQNSA-N |
| SMILES | CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)C(F)(F)P(=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 | C22H29F2N7O13P2S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.038 | Computed by RDKit |
| Heavy Atom Count | 47 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 18 | Computed by RDKit |
| Hydrogen Bond Donor Count | 8 | Computed by RDKit |
| Rotatable Bond Count | 12 | Computed by RDKit |
| Topological Polar Surface Area | 318.040 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 13.0 | nM | Inhibition of human IMPDH1 by Spectrophotometry | CHEMBL1681750 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 30.0 | nM | Inhibition of human IMPDH2 by Spectrophotometer | CHEMBL1681750 |
| K562 | IC50 | = | 4700.0 | nM | Antiproliferative activity against human K562 cells after 72 hrs by MTS assay | CHEMBL1681750 |