23415 <common-name>Almitrine</common-name> <description>Almitrine is an organic compound with the formula C26H29F2N7 and an average molecular weight of 477.55 g/mol. Almitrine belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. It is recorded as a binder of the protein target sodium/potassium-transporting ATPase subunit alpha-1 (ATP1A1). Regarding environmental presence, it has been found in or released from one recorded source: indoor air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.</description> <cas>27469-53-0</cas> <pubchem-id>33887</pubchem-id> <chemical-formula>C26H29F2N7</chemical-formula> <weight>477.6</weight> <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">2016-05-25T18:27:43Z</created-at> <updated-at type="dateTime">2026-08-22T06:29:02Z</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>DB01430</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>FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1</moldb-smiles> <moldb-formula>C26H29F2N7</moldb-formula> <moldb-inchi>InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)</moldb-inchi> <moldb-inchikey>OBDOVFRMEYHSQB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">477.5522</moldb-average-mass> <moldb-mono-mass type="decimal">477.245250373</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>6.05</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>31235</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>CHEM022310</chemdb-id> <dsstox-id>DTXSID4057899</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00001356</susdat-id> <iupac>6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-N2,N4-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine</iupac> <moldb-polar-surface-area>69.21000000000001</moldb-polar-surface-area> <moldb-refractivity>140.8795</moldb-refractivity> <moldb-polarizability>51.11810844586185</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>14.271289183992575</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>7.49438698925879</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>4.90</moldb-alogps-logp> <moldb-alogps-logs>-4.52</moldb-alogps-logs> <moldb-alogps-solubility>1.44e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Diphenylmethanes</subklass> <paper-count type="integer">589</paper-count> <sync-id>CED0010189</sync-id> <structure-inchikey>OBDOVFRMEYHSQB-UHFFFAOYSA-N</structure-inchikey> 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