18955 <common-name>Taltirelin</common-name> <description nil="true"/> <cas>103300-74-9</cas> <pubchem-id nil="true"/> <chemical-formula>C17H23N7O5</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">2016-05-22T04:41:32Z</created-at> <updated-at type="dateTime">2026-04-15T17:29:54Z</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>DB20596</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>[H][C@@](CC1=CN=CN1)(N=C(O)[C@]1([H])CC(=O)N(C)C(O)=N1)C(=O)N1CCC[C@@]1([H])C(O)=N</moldb-smiles> <moldb-formula>C17H23N7O5</moldb-formula> <moldb-inchi>InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1</moldb-inchi> <moldb-inchikey>LQZAIAZUDWIVPM-SRVKXCTJSA-N</moldb-inchikey> <moldb-average-mass type="decimal">405.415</moldb-average-mass> <moldb-mono-mass type="decimal">405.176066869</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM017850</chemdb-id> <dsstox-id>DTXSID0043763</dsstox-id> <toxcast-id>43763</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00123276</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>178.55999999999997</moldb-polar-surface-area> <moldb-refractivity>110.1199</moldb-refractivity> <moldb-polarizability>39.40099812513918</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>-1.9468842803614175</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>12.330626435174613</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>-1.03</moldb-alogps-logp> <moldb-alogps-logs>-3.40</moldb-alogps-logs> <moldb-alogps-solubility>1.63e-01 g/l</moldb-alogps-solubility> </compound>