| Compound Information | SONAR Target prediction |
| Name: | Zalcitabine |
| Unique Identifier: | Prest1314 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C9H13N3O3 |
| Molecular Weight: | 198.115 g/mol |
| X log p: | 2.587 (online calculus) |
| Lipinksi Failures | 0 |
| TPSA | 41.9 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 6 |
| Rotatable Bond Count: | 2 |
| Canonical Smiles: | NC1C=CN(C2CCC(CO)O2)C(=O)N=1 |
| Generic_name: | Zalcitabine |
| Chemical_iupac_name: | 4-amino-1-[5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-pyrimidin-2-one |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA451950 |
| Kegg_compound_id: | C07207 |
| Drugbank_id: | APRD00562 |
| Melting_point: | 210 - 214 oC |
| H2o_solubility: | 2.42E+004 mg/L |
| Logp: | -0.964 |
| Cas_registry_number: | 7481-89-2 |
| Drug_category: | Anti-HIV Agents; Antimetabolites; Nucleoside and Nucleotide Reverse Transcriptase Inhibitors; ATC:J05AF03 |
| Indication: | For the treatment of Human immunovirus (HIV) infections. |
| Pharmacology: | Zalcitabine inhibits the activity of HIV-1 reverse transcriptase (RT) both by competing with the natural substrate dGTP and by its incorporation into viral DNA. |
| Mechanism_of_action: | Zalcitabine is a nucleoside reverse transcriptase inhibitor (NRTI) with activity against Human Immunodeficiency Virus Type 1 (HIV-1). Zalcitabine is phosphorylated to active metabolites that compete for incorporation into viral DNA. They inhibit the HIV reverse transcriptase enzyme competitively and act as a chain terminator of DNA synthesis. The lack of a 3--OH group in the incorporated nucleoside analogue prevents the formation of the 5- to 3- phosphodiester linkage essential for DNA chain elongation, and therefore, the viral DNA growth is terminated. |
| Organisms_affected: | Human immunodeficiency virus |
| Found: 3 nonactive as graph: single | with analogs | << Back 1 2 3 Next >> |
| Species: | 9606 |
| Condition: | TMPPre002 |
| Replicates: | 2 |
| Raw OD Value: r im | 6755.0000±0 |
| Normalized OD Score: sc h | 0.9992±0 |
| Z-Score: | -0.0177±0 |
| p-Value: | 0.985898 |
| Z-Factor: | -31.8078 |
| Fitness Defect: | 0.0142 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 7 | 1 2 Next >> |
| 5718 | 4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one |
| 24066 | 4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one |
| 391265 | 4-amino-1-[5-(hydroxymethyl)-5-methyl-oxolan-2-yl]pyrimidin-2-one |
| 455271 | 4-amino-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one |
| 455661 | 4-amino-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one |
| 676643 | 4-amino-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 9991 | Additional Members: 3 | Rows returned: 0 |
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