<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4870</id>
  <title>T3D4815</title>
  <common-name>1,10-Phenanthroline</common-name>
  <description>Phenanthroline is a heterocyclic organic compound. 1,10-Phenanthroline is an inhibitor of metallopeptidases, especially carboxypeptidase A. Inhibition of the enzyme occurs by removal and chelation of the metal ion required for catalytic activity, leaving an inactive apoenzyme. 1,10-Phenanthroline targets mainly zinc metallopeptidases, with a much lower affinity for calcium metallopeptidases.</description>
  <cas>66-71-7</cas>
  <pubchem-id>1318</pubchem-id>
  <chemical-formula>C12H8N2</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>117°C</melting-point>
  <boiling-point>&gt; 300°C</boiling-point>
  <density nil="true"/>
  <solubility>2690 mg/L (at 25°C)</solubility>
  <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>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-11T05:17:48Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:57Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C00604</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>476</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB02365</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>C1=CC2=C(N=C1)C1=C(C=CC=N1)C=C2</moldb-smiles>
  <moldb-formula>C12H8N2</moldb-formula>
  <moldb-inchi>InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H</moldb-inchi>
  <moldb-inchikey>InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">180.2053</moldb-average-mass>
  <moldb-mono-mass type="decimal">180.068748266</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>1.78</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>1278</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>&lt;p&gt;Judith N. Burstyn, Omar Green, Bhavesh A. Gandhi, &amp;#8220;&lt;acronym title="2,9-DI-TERT-BUTYL-1,10-PHENANTHROLINE"&gt;&lt;span class="caps"&gt;BIS&lt;/span&gt;&lt;/acronym&gt;&lt;acronym title="I"&gt;&lt;span class="caps"&gt;COPPER&lt;/span&gt;&lt;/acronym&gt; &lt;span class="caps"&gt;COMPLEXES&lt;/span&gt;, &lt;span class="caps"&gt;METHODS&lt;/span&gt; OF &lt;span class="caps"&gt;SYNTHESIS&lt;/span&gt;, &lt;span class="caps"&gt;AND&lt;/span&gt; &lt;span class="caps"&gt;USES&lt;/span&gt; &lt;span class="caps"&gt;THEROF&lt;/span&gt;.&amp;#8221; U.S. Patent US20080206890, issued August 28, 2008.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
</compound>
