<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3109</id>
  <title>T3D3067</title>
  <common-name>Vapreotide</common-name>
  <description>Vapreotide is only found in individuals that have used or taken this drug. It is a synthetic octapeptide somatostatin analog. It was being studied for the treatment of cancer.The exact mechanism of action is unknown, although one study has provided in vitro and in vivo evidence for a tachykinin NK1 receptor antagonist effect in the analgesic effects of vapreotide (A2442).</description>
  <cas>103222-11-3</cas>
  <pubchem-id>23725064</pubchem-id>
  <chemical-formula>C57H70N12O9S2</chemical-formula>
  <weight>1130.483010</weight>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>3.99e-03 g/L</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity>The exact mechanism of action is unknown, although one study has provided in vitro and in vivo evidence for a tachykinin NK1 receptor antagonist effect in the analgesic effects of vapreotide (A2442).</mechanism-of-toxicity>
  <metabolism>
Route of Elimination: Vapreotide is 76% eliminated in bile. The remainder is renally eliminated.
Half Life: 30 minutes</metabolism>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>For the treatment of esophageal variceal bleeding in patients with cirrhotic liver disease and has also shown efficacy in the treatment of patients with AIDS-related diarrhea.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms>Safety data are limited, however, headache, fatigue, diarrhea, nausea, vomiting, and abdominal pain have been reported commonly with the use of vapreotide.</symptoms>
  <treatment nil="true"/>
  <created-at type="dateTime">2009-07-21T20:29:00Z</created-at>
  <updated-at type="dateTime">2016-11-09T01:08:46Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id></uniprot-id>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>Vapreotide</stitch-id>
  <drugbank-id>DB04894</drugbank-id>
  <pdb-id></pdb-id>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(CC1=CC2=CC=CC=C2N1)C(N)=O)NC(=O)C(N)CC1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C57H70N12O9S2</moldb-formula>
  <moldb-inchi>InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)</moldb-inchi>
  <moldb-inchikey>GAWXLRUZZFSQON-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">1131.371</moldb-average-mass>
  <moldb-mono-mass type="decimal">1130.483013278</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB15601</hmdb-id>
  <chembl-id>CHEMBL2103975</chembl-id>
  <chemspider-id>64425</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;Venkata Raghavendra Palle, Maheedhara Reddy Challa, &amp;#8220;&lt;span class="caps"&gt;PROCESS&lt;/span&gt; &lt;span class="caps"&gt;FOR&lt;/span&gt; &lt;span class="caps"&gt;PREPARING&lt;/span&gt; &lt;span class="caps"&gt;VAPREOTIDE&lt;/span&gt;.&amp;#8221; U.S. Patent US20070111930, issued May 17, 2007.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM002409</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac nil="true"/>
  <moldb-polar-surface-area>350.64</moldb-polar-surface-area>
  <moldb-refractivity>306.20410000000004</moldb-refractivity>
  <moldb-polarizability>118.81987412749159</moldb-polarizability>
  <moldb-rotatable-bond-count>18</moldb-rotatable-bond-count>
  <moldb-acceptor-count>11</moldb-acceptor-count>
  <moldb-donor-count>13</moldb-donor-count>
  <moldb-pka-strongest-acidic>9.427821371235487</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>10.261460337042891</moldb-pka-strongest-basic>
  <moldb-physiological-charge>2</moldb-physiological-charge>
  <moldb-number-of-rings>7</moldb-number-of-rings>
  <moldb-alogps-logp>2.70</moldb-alogps-logp>
  <moldb-alogps-logs>-5.45</moldb-alogps-logs>
  <moldb-alogps-solubility>3.99e-03 g/l</moldb-alogps-solubility>
</compound>
