<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">140968</id>
  <title nil="true"/>
  <common-name>Cistinexine</common-name>
  <description>Cistinexine belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the chemical formula C50H60Br4N6O6S2. With an average molecular weight of 1,225 g/mol, Cistinexine is a heavy molecule.</description>
  <cas>86042-50-4</cas>
  <pubchem-id nil="true"/>
  <chemical-formula>C50H60Br4N6O6S2</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">2026-04-15T17:08:37Z</created-at>
  <updated-at type="dateTime">2026-05-14T20:22:44Z</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>DB20078</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>CN(CC1=C(NC(=O)[C@H](CSSC[C@H](NC(=O)OCC2=CC=CC=C2)C(=O)NC2=C(CN(C)C3CCCCC3)C=C(Br)C=C2Br)NC(=O)OCC2=CC=CC=C2)C(Br)=CC(Br)=C1)C1CCCCC1</moldb-smiles>
  <moldb-formula>C50H60Br4N6O6S2</moldb-formula>
  <moldb-inchi>InChI=1S/C50H60Br4N6O6S2/c1-59(39-19-11-5-12-20-39)27-35-23-37(51)25-41(53)45(35)57-47(61)43(55-49(63)65-29-33-15-7-3-8-16-33)31-67-68-32-44(56-50(64)66-30-34-17-9-4-10-18-34)48(62)58-46-36(24-38(52)26-42(46)54)28-60(2)40-21-13-6-14-22-40/h3-4,7-10,15-18,23-26,39-40,43-44H,5-6,11-14,19-22,27-32H2,1-2H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t43-,44-/m0/s1</moldb-inchi>
  <moldb-inchikey>UVOSLKVETODLTR-CXNSMIOJSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">1224.8</moldb-average-mass>
  <moldb-mono-mass type="decimal">1220.074928</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <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>CHEM136861</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 nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic acids and derivatives</superklass>
  <klass>Carboxylic acids and derivatives</klass>
  <subklass>Amino acids, peptides, and analogues</subklass>
  <paper-count type="integer">3</paper-count>
  <sync-id>CED0048650</sync-id>
  <structure-inchikey>UVOSLKVETODLTR-CXNSMIOJSA-N</structure-inchikey>
  <structure-fingerprint>60000000000000010000800000000c00000010000000000000000000000000020000000000000000000000000000000404000000000000000000000000000010000000000000000400000000000040000020040000000100000002808040000000000000014000004000000001106020004400020000000000000000000000108800000041200000840000000000000080100000004100040000000000020000000000000004000004000200080000000000000000000000000000000200000000000000000000000000040100000000000000000000000000000322000000200000008000000000000040000000002400080000000000400000000000000020</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������D���I���€���`������� ������`������@(������@(�������h��������(�������(������ 4��������`������� ������ ������`������ 4��������h��������(�������(�������(�������`������@(������@h�������@h�������@h�������@h�������@h��������(�������(�������h�������@(������@(�������`������� ������`�������`�������`�������`�������`�������`�������`������@h�������@(�����#� �����@h�������@(�����#� ������h��������(�������(�������(�������`������@(������@h�������@h�������@h�������@h�������@h�������@(�����#� �����@h�������@(�����#� �����@h��������`�������`�������`�������`�������`�������`�����������������h��� �� ��(�����	�	
�
����������� ��(��� ��������h���h���h���h���h�����(��� �� ��h�������� ��!�!"�"#�#$�$%�%&amp;��'h�'(h�()�(*h�*+h�+,��-�-. ./(�.0 01�12�23h�34h�45h�56h�67h��8h�89�8:h�:;h�;&lt;�;=h��&gt;�&gt;?�?@�@A�AB�BC�=�h�C&gt;���h�+�h�72h�&amp;!�B������������"#$%&amp;!�'(*+���345672�8:;=���?@ABC&gt;����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:51:42Z</structure-indexed-at>
</compound>
