| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000520 | 2 |
|
770.546 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C26H32N10O14P2/c1-43-19-13(49-26(38)20(19)44-2)3-5-46-52(41,42)47-7-14-18(17(37)25(48-14)36-11-33-15-21(27)29-9-32-24(15)36)50-51(39,40)12-45-6-4-35-10-34-23-16(35)22(28)30-8-31-23/h3,8-11,14,17-18,25,37H,4-7,12H2,1-2H3,(H,39,40)(H,41,42)(H2,27,29,32)(H2,28,30,31)/b13-3-/t14-,17-,18-,25-/m1/s1 |
| InChI Key | HRNZSLZWPJVLQM-QLRQENLLSA-N |
| SMILES | COC1=C(OC)/C(=C/COP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)COCCn2cnc3ncnc(N)c32)OC1=O |
| Molecular Formula | C26H32N10O14P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.288 | Computed by RDKit |
| Heavy Atom Count | 52 | Computed by RDKit |
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 22 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 16 | Computed by RDKit |
| Topological Polar Surface Area | 324.980 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine deaminase | Km | = | 640000.0 | nM | Michaelis rate constant is determined by the Lineweaver and Burk method against adenosine deaminase | CHEMBL1134666 |
| Adenosine deaminase | Ki | > | 800000.0 | nM | Inhibitory activity against adenosine deaminase | CHEMBL1134666 |
| Human immunodeficiency virus 1 | IC50 | = | 4.9 | ug.mL-1 | Inhibition of cytopathogenicity against human HIV-1(IIIB) in MT-4 cells | CHEMBL1134666 |
| Human immunodeficiency virus 2 | IC50 | = | 4.2 | ug.mL-1 | Inhibition of cytopathogenicity against human HIV-2(LAV-2) in MT-4 cells | CHEMBL1134666 |
| Moloney murine sarcoma virus | IC50 | = | 13.0 | ug.mL-1 | Inhibition of antiviral activity against moloney murine sarcoma virus(MSV)in CEM cells in cell protection assay | CHEMBL1134666 |
| MT4 | IC50 | > | 300.0 | ug.mL-1 | Cellular toxic effect was determined in MT-4 cells | CHEMBL1134666 |
| CCRF-CEM | IC50 | > | 300.0 | ug.mL-1 | Cellular toxic effect was determined in CEM cells | CHEMBL1134666 |
| Unchecked | Symptom initiation | > | 21.0 | % | Inhibitory effects on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 250 mk/kg/day | CHEMBL1134666 |
| Unchecked | Symptom initiation | > | 21.0 | % | Inhibitory effects on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 150 mk/kg/day | CHEMBL1134666 |
| Unchecked | Symptom initiation | = | 19.6 | % | Inhibitory effects on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 100 mk/kg/day | CHEMBL1134666 |
| Unchecked | Animal death | > | 21.0 | % | Inhibitory effects on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 250 mk/kg/day | CHEMBL1134666 |
| Unchecked | Animal death | > | 21.0 | % | Inhibitory effects on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 150 mk/kg/day | CHEMBL1134666 |
| Unchecked | Animal death | > | 21.0 | % | Inhibitory effects on HSV-1 induced mortality in NMRI mice upon (ip) administration at a dose of 100 mk/kg/day | CHEMBL1134666 |
| Mus musculus | LD50 | = | 675.0 | mg.kg-1 | lethal dose was determined | CHEMBL1134666 |