21028 <common-name>Atazanavir</common-name> <description nil="true"/> <cas>198904-31-3</cas> <pubchem-id>148192</pubchem-id> <chemical-formula>C38H52N6O7</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-22T06:37:58Z</created-at> <updated-at type="dateTime">2026-05-14T16:57:26Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB01072</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C</moldb-smiles> <moldb-formula>C38H52N6O7</moldb-formula> <moldb-inchi>InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1</moldb-inchi> <moldb-inchikey>AXRYRYVKAWYZBR-GASGPIRDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">704.8555</moldb-average-mass> <moldb-mono-mass type="decimal">704.389748048</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.54</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>10619288</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM019923</chemdb-id> <dsstox-id>DTXSID9048691</dsstox-id> <toxcast-id>48691</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00000470</susdat-id> <iupac>methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate</iupac> <moldb-polar-surface-area>171.21999999999997</moldb-polar-surface-area> <moldb-refractivity>191.8024999999999</moldb-refractivity> <moldb-polarizability>76.82519777563505</moldb-polarizability> <moldb-rotatable-bond-count>18</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>11.91942238614578</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.424559730771484</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>4.08</moldb-alogps-logp> <moldb-alogps-logs>-5.33</moldb-alogps-logs> <moldb-alogps-solubility>3.27e-03 g/l</moldb-alogps-solubility> </compound>