23369 <common-name>Saquinavir</common-name> <description nil="true"/> <cas>127779-20-8</cas> <pubchem-id>441243</pubchem-id> <chemical-formula>C38H50N6O5</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">2016-05-25T18:26:09Z</created-at> <updated-at type="dateTime">2026-05-14T16:58:56Z</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>DB01232</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>CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1</moldb-smiles> <moldb-formula>C38H50N6O5</moldb-formula> <moldb-inchi>InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26?,27?,30-,31-,32-,33+/m0/s1</moldb-inchi> <moldb-inchikey>QWAXKHKRTORLEM-LINFGICFSA-N</moldb-inchikey> <moldb-average-mass type="decimal">670.8408</moldb-average-mass> <moldb-mono-mass type="decimal">670.38426874</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.16</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>390016</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>CHEM022264</chemdb-id> <dsstox-id>DTXSID6044012</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00007140</susdat-id> <iupac>(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide</iupac> <moldb-polar-surface-area>166.75</moldb-polar-surface-area> <moldb-refractivity>186.67319999999992</moldb-refractivity> <moldb-polarizability>73.82916837378781</moldb-polarizability> <moldb-rotatable-bond-count>13</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>13.60814498158932</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>8.474118644309314</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>4.04</moldb-alogps-logp> <moldb-alogps-logs>-5.43</moldb-alogps-logs> <moldb-alogps-solubility>2.47e-03 g/l</moldb-alogps-solubility> </compound>