| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001681 | 2 |
|
709.489 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C25H31F2N5O13P2/c1-4-14-30-21(28)16-22(31-14)32(9-29-16)23-19(35)18(34)13(45-23)8-44-47(39,40)25(26,27)46(37,38)43-6-5-11-17(33)15-12(7-42-24(15)36)10(2)20(11)41-3/h9,13,18-19,23,33-35H,4-8H2,1-3H3,(H,37,38)(H,39,40)(H2,28,30,31)/t13-,18-,19-,23-/m1/s1 |
| InChI Key | HEYCUIPMGIINHR-XZVZJOHJSA-N |
| SMILES | CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1 |
| Molecular Formula | C25H31F2N5O13P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.480 | Computed by RDKit |
| Heavy Atom Count | 47 | 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 | 12 | Computed by RDKit |
| Topological Polar Surface Area | 268.130 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| K562 | IC50 | = | 500.0 | nM | Antiproliferative activity against human K562 cells | CHEMBL3097995 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 24.0 | nM | Inhibition of IMPDH2 (unknown origin) | CHEMBL3097995 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 5.6 | nM | Inhibition of IMPDH1 (unknown origin) | CHEMBL3097995 |