| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.002159 | 6 |
|
596.176 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H16N8O14P4/c11-9-8-10(14-3-13-9)18(4-15-8)7-1-5(16-17-12)6(29-7)2-28-34(22,23)31-36(26,27)32-35(24,25)30-33(19,20)21/h3-7H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,11,13,14)(H2,19,20,21)/t5-,6+,7+/m0/s1 |
| InChI Key | VGEGXIJPEKKZHN-RRKCRQDMSA-N |
| SMILES | [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O |
| Molecular Formula | C10H16N8O14P4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.835 | Computed by RDKit |
| Heavy Atom Count | 36 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 15 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 11 | Computed by RDKit |
| Topological Polar Surface Area | 333.960 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 230.0 | nM | Inhibition of HIV1 reverse transcriptase by steady state nucleotide incorporation assay | CHEMBL1155161 |
| Human immunodeficiency virus type 1 reverse transcriptase | Ratio | = | 0.51 | Ratio of Ki to Km for HIV1 reverse transcriptase by steady state nucleotide incorporation assay | CHEMBL1155161 | |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 150.0 | nM | Inhibition of HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant by steady state nucleotide incorporation assay | CHEMBL1155161 |
| Unchecked | Ratio Ki | = | 0.65 | Ratio of Ki for HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant to Ki for wild-type reverse transcriptase | CHEMBL1155161 | |
| Human immunodeficiency virus type 1 reverse transcriptase | Ratio | = | 0.26 | Ratio of Ki to Km for HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant by steady state nucleotide incorporation assay | CHEMBL1155161 | |
| Unchecked | Ratio | = | 0.5 | Ratio of Ki/Km for HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant to Ki/Km for wild-type reverse transcriptase | CHEMBL1155161 | |