| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001624 | 2 |
|
659.482 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C24H31N5O13P2/c1-11-13-7-39-24(33)15(13)17(30)12(20(11)38-2)3-4-40-43(34,35)5-6-44(36,37)41-8-14-18(31)19(32)23(42-14)29-10-28-16-21(25)26-9-27-22(16)29/h9-10,14,18-19,23,30-32H,3-8H2,1-2H3,(H,34,35)(H,36,37)(H2,25,26,27)/t14-,18-,19-,23-/m0/s1 |
| InChI Key | AUGPKDDBLFCBDX-BCJZVPSXSA-N |
| SMILES | COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2 |
| Molecular Formula | C24H31N5O13P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.367 | Computed by RDKit |
| Heavy Atom Count | 44 | 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 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 95.0 | nM | Inhibition of human IMPDH1 by Spectrophotometry | CHEMBL1681750 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 84.0 | nM | Inhibition of human IMPDH2 by Spectrophotometer | CHEMBL1681750 |
| K562 | IC50 | = | 10500.0 | nM | Antiproliferative activity against human K562 cells after 72 hrs by MTS assay | CHEMBL1681750 |