<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">104794</id>
  <title nil="true"/>
  <common-name>Orteronel</common-name>
  <description>Orteronel is an organic compound with the formula C18H17N3O2 and an average molecular weight of 307.35 g/mol. Orteronel belongs to the naphthalenecarboxylic acids and derivatives, a subclass of naphthalenes within the organic compounds. In terms of its chemical classification, it is further categorized as a benzenoid. This compound has been identified in or released from one recorded source, specifically electric hearing aids used in electrical and electronic equipment. Biologically, it acts as a modulator of the protein target Steroid 17-alpha-hydroxylase/17,20 lyase (CYP17A1).</description>
  <cas>566939-85-3</cas>
  <pubchem-id>9796590</pubchem-id>
  <chemical-formula>C18H17N3O2</chemical-formula>
  <weight>307.3</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">2026-04-05T11:52:33Z</created-at>
  <updated-at type="dateTime">2026-08-19T23:38:17Z</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>DB12066</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>CNC(=O)C1=CC=C2C=C(C=CC2=C1)[C@@]1(O)CCN2C=NC=C12</moldb-smiles>
  <moldb-formula>C18H17N3O2</moldb-formula>
  <moldb-inchi>InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1</moldb-inchi>
  <moldb-inchikey>OZPFIJIOIVJZMN-SFHVURJKSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">307.353</moldb-average-mass>
  <moldb-mono-mass type="decimal">307.1320768</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>0.75</logp>
  <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>CHEM100687</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00069633</susdat-id>
  <iupac>6-[(7S)-7-hydroxy-5H,6H,7H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide</iupac>
  <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>Benzenoids</superklass>
  <klass>Naphthalenes</klass>
  <subklass>Naphthalenecarboxylic acids and derivatives</subklass>
  <paper-count type="integer">433</paper-count>
  <sync-id>CED0011699</sync-id>
  <structure-inchikey>OZPFIJIOIVJZMN-SFHVURJKSA-N</structure-inchikey>
  <structure-fingerprint>100000000000000000000000000000000000000010000000000000000000000000000020000040000000200000000000000000000000000a00000000020000000c0000000004000000000000200000000000000000000000000000000000000100000000000000001000000000000229000000000000000000000000000000480000000000000000008000a0230000000000000000000000000000000000000000000000000000084000000000020200000000008000000040000100020000000000021000000000000000000000004000000000000200000000000000000000000001004040000000000400000002800001000040000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAXAAAAGgAAAIABBgBgAAAAAQMHAGgAAAAD
AgEGACgAAAADBAgAKAAAAAMCBkAoAAAAAwQGQGgAAAADAwEGQGgAAAADAwEG
QCgAAAADBAZAaAAAAAMDAQZAKAAAAAMEBkBoAAAAAwMBBkBoAAAAAwMBBkAo
AAAAAwQGQGgAAAADAwEGICQAAAABBAgAYAAAAAEBBgBgAAAAAgIGAGAAAAAC
AgdAKAAAAAMDBkBoAAAAAwMBB0AoAAAAAwMGQGgAAAADAwEGQCgAAAADBAsA
AQABAiACAygCAgQgBAVoDAUGaAwGB2gMBwhoDAgJaAwJCmgMCgtoDAsMaAwM
DWgMCQ4ADg8ADhAAEBEAERIAEhNoDBMUaAwUFWgMFRZoDA0EaAwWDgAMB2gM
FhJoDEIEAAAABgQNDAcGBQYICQoLDAcFEA4WEhEFExIWFRQXBAAAAAAAAAAW
</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:41:38Z</structure-indexed-at>
</compound>
