23446 <common-name>Vildagliptin</common-name> <description nil="true"/> <cas>274901-16-5</cas> <pubchem-id>6918537</pubchem-id> <chemical-formula>C17H25N3O2</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">2016-05-25T18:28:51Z</created-at> <updated-at type="dateTime">2026-05-14T18:11:16Z</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>DB04876</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>OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N</moldb-smiles> <moldb-formula>C17H25N3O2</moldb-formula> <moldb-inchi>InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1</moldb-inchi> <moldb-inchikey>SYOKIDBDQMKNDQ-XWTIBIIYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">303.3993</moldb-average-mass> <moldb-mono-mass type="decimal">303.194677059</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-0.22</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>5293734</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>CHEM022341</chemdb-id> <dsstox-id>DTXSID80881091</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00010516</susdat-id> <iupac>(2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile</iupac> <moldb-polar-surface-area>76.36</moldb-polar-surface-area> <moldb-refractivity>81.9991</moldb-refractivity> <moldb-polarizability>33.1696382046072</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>14.705235000960108</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.03411718192587</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>1.12</moldb-alogps-logp> <moldb-alogps-logs>-2.24</moldb-alogps-logs> <moldb-alogps-solubility>1.75e+00 g/l</moldb-alogps-solubility> </compound>