| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000011 | 2 |
|
713.452 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C24H28F3N5O13P2/c1-9-11-5-42-22(36)13(11)15(33)10(18(9)41-2)3-4-43-46(37,38)8-47(39,40)44-6-12-16(34)17(35)21(45-12)32-7-29-14-19(28)30-23(24(25,26)27)31-20(14)32/h7,12,16-17,21,33-35H,3-6,8H2,1-2H3,(H,37,38)(H,39,40)(H2,28,30,31)/t12-,16-,17-,21-/m1/s1 |
| InChI Key | OIWFDBQSYHVJEN-AQZHONCQSA-N |
| SMILES | COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(C(F)(F)F)nc43)[C@H](O)[C@@H]1O)C(=O)OC2 |
| Molecular Formula | C24H28F3N5O13P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.344 | 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 | 11 | Computed by RDKit |
| Topological Polar Surface Area | 268.130 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| HT-29 | IC50 | = | 8700.0 | nM | Antiproliferative activity against human HT-29 cells | CHEMBL3097995 |
| HeLa | IC50 | = | 4500.0 | nM | Antiproliferative activity against human HeLa cells | CHEMBL3097995 |
| K562 | IC50 | = | 1000.0 | nM | Antiproliferative activity against human K562 cells | CHEMBL3097995 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 15.0 | nM | Inhibition of IMPDH2 (unknown origin) | CHEMBL3097995 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 13.0 | nM | Inhibition of IMPDH1 (unknown origin) | CHEMBL3097995 |