| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.002395 | 2 |
|
684.440 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C22H27N10O10P3/c23-19-17-21(27-7-25-19)31(9-29-17)13-1-3-15(5-13)39-11-43(33,34)41-45(37,38)42-44(35,36)12-40-16-4-2-14(6-16)32-10-30-18-20(24)26-8-28-22(18)32/h1-4,7-10,13-16H,5-6,11-12H2,(H,33,34)(H,35,36)(H,37,38)(H2,23,25,27)(H2,24,26,28) |
| InChI Key | JDCKPZRCDOXPOF-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1ncn2C1C=CC(OCP(=O)(O)OP(=O)(O)OP(=O)(O)COC2C=CC(n3cnc4c(N)ncnc43)C2)C1 |
| Molecular Formula | C22H27N10O10P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 2.022 | Computed by RDKit |
| Heavy Atom Count | 45 | Computed by RDKit |
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 17 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 12 | Computed by RDKit |
| Topological Polar Surface Area | 288.060 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 10000.0 | nM | Inhibition of DNA synthesis by HIV reverse transcriptase | CHEMBL1135574 |
| MT4 | CD50 | = | 146.0 | uM | The concentration required to cause a 50% inhibition of cell proliferation was determined in MT-4 cell culture. | CHEMBL1135574 |
| MT4 | ID50 | = | 6.6 | uM | The concentration required to cause a 50% inhibition of HIV reproduction was determined in MT-4 cell culture for free forms | CHEMBL1135574 |