23453 <common-name>Icatibant</common-name> <description nil="true"/> <cas>130308-48-4</cas> <pubchem-id>71364</pubchem-id> <chemical-formula>C59H89N19O13S</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">2016-05-25T18:29:19Z</created-at> <updated-at type="dateTime">2026-04-14T16:03:14Z</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>DB06196</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@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O</moldb-smiles> <moldb-formula>C59H89N19O13S</moldb-formula> <moldb-inchi>InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38?,39-,40-,41-,42-,43?,44?,45?,46?/m0/s1</moldb-inchi> <moldb-inchikey>QURWXBZNHXJZBE-MCDGZUPGSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1304.522</moldb-average-mass> <moldb-mono-mass type="decimal">1303.660794719</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>64461</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>CHEM022348</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00007352</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>523.7199999999998</moldb-polar-surface-area> <moldb-refractivity>332.91069999999996</moldb-refractivity> <moldb-polarizability>137.0303565909005</moldb-polarizability> <moldb-rotatable-bond-count>30</moldb-rotatable-bond-count> <moldb-acceptor-count>23</moldb-acceptor-count> <moldb-donor-count>15</moldb-donor-count> <moldb-pka-strongest-acidic>3.4622496858267664</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>11.448995935260632</moldb-pka-strongest-basic> <moldb-physiological-charge>3</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>-2.32</moldb-alogps-logp> <moldb-alogps-logs>-4.36</moldb-alogps-logs> <moldb-alogps-solubility>5.70e-02 g/l</moldb-alogps-solubility> </compound>