45936 <common-name>2-[[4[[4,6-bis[[3-(diethylamino)propyl]amino]-1,3,5-triazine-2-yl]amino]phenyl]azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutanamide</common-name> <description nil="true"/> <cas>98809-11-1</cas> <pubchem-id>57357165</pubchem-id> <chemical-formula>C34H49N13O3</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">2016-06-03T12:36:35Z</created-at> <updated-at type="dateTime">2026-03-31T18:00:38Z</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 nil="true"/> <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>CCN(CC)CCCN=C1NC(NC2=CC=C(C=C2)N=NC(C(C)=O)C(O)=NC2=CC3=C(C=C2)N=C(O)N3)=NC(N1)=NCCCN(CC)CC</moldb-smiles> <moldb-formula>C34H49N13O3</moldb-formula> <moldb-inchi>InChI=1S/C34H49N13O3/c1-6-46(7-2)20-10-18-35-31-41-32(36-19-11-21-47(8-3)9-4)43-33(42-31)38-24-12-14-25(15-13-24)44-45-29(23(5)48)30(49)37-26-16-17-27-28(22-26)40-34(50)39-27/h12-17,22,29H,6-11,18-21H2,1-5H3,(H,37,49)(H2,39,40,50)(H3,35,36,38,41,42,43)</moldb-inchi> <moldb-inchikey>XNZJIECTWUBCJT-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">687.854</moldb-average-mass> <moldb-mono-mass type="decimal">687.40813249</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>57464111</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>CHEM044831</chemdb-id> <dsstox-id>DTXSID90723559</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006869</stoff-ident-id> <susdat-id>NS00009819</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>202.94</moldb-polar-surface-area> <moldb-refractivity>199.4511</moldb-refractivity> <moldb-polarizability>78.35103972343774</moldb-polarizability> <moldb-rotatable-bond-count>19</moldb-rotatable-bond-count> <moldb-acceptor-count>15</moldb-acceptor-count> <moldb-donor-count>6</moldb-donor-count> <moldb-pka-strongest-acidic>1.905669100546998</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.993155968402299</moldb-pka-strongest-basic> <moldb-physiological-charge>2</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>4.37</moldb-alogps-logp> <moldb-alogps-logs>-4.09</moldb-alogps-logs> <moldb-alogps-solubility>5.56e-02 g/l</moldb-alogps-solubility> </compound>