{
  "id": 4616,
  "name": "methylnaltrexone",
  "cas_reg_no": "83387-25-1",
  "smiles": "C[N+]1(CC2CC2)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35",
  "inchikey": "JVLBPIPGETUEET-GAAHOAFPSA-O",
  "inchi": "InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1",
  "formula": "C21H26NO4",
  "molweight": 356.441,
  "xrefs": [
    {
      "xref_type": "KEGG_DRUG",
      "xref": "D06618"
    },
    {
      "xref_type": "SECONDARY_CAS_RN",
      "xref": "916055-93-1"
    },
    {
      "xref_type": "VANDF",
      "xref": "4027431"
    },
    {
      "xref_type": "VANDF",
      "xref": "4027432"
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    {
      "xref_type": "UMLSCUI",
      "xref": "C0066411"
    },
    {
      "xref_type": "CHEBI",
      "xref": "CHEBI:136007"
    },
    {
      "xref_type": "ChEMBL_ID",
      "xref": "CHEMBL1186579"
    },
    {
      "xref_type": "ChEMBL_ID",
      "xref": "CHEMBL1201770"
    },
    {
      "xref_type": "DRUGBANK_ID",
      "xref": "DB06800"
    },
    {
      "xref_type": "MESH_SUPPLEMENTAL_RECORD_UI",
      "xref": "C032257"
    },
    {
      "xref_type": "IUPHAR_LIGAND_ID",
      "xref": "7563"
    },
    {
      "xref_type": "INN_ID",
      "xref": "8728"
    },
    {
      "xref_type": "UNII",
      "xref": "0RK7M7IABE"
    },
    {
      "xref_type": "PUBCHEM_CID",
      "xref": "5361918"
    },
    {
      "xref_type": "RXNORM",
      "xref": "29899"
    },
    {
      "xref_type": "MMSL",
      "xref": "136491"
    },
    {
      "xref_type": "MMSL",
      "xref": "25289"
    },
    {
      "xref_type": "MMSL",
      "xref": "d07135"
    },
    {
      "xref_type": "NDDF",
      "xref": "012677"
    },
    {
      "xref_type": "NDDF",
      "xref": "012678"
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    {
      "xref_type": "SNOMEDCT_US",
      "xref": "429838001"
    },
    {
      "xref_type": "SNOMEDCT_US",
      "xref": "431072004"
    },
    {
      "xref_type": "SNOMEDCT_US",
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  ],
  "synonyms": [
    "methylnaltrexone",
    "methylnaltrexone bromide",
    "methylnaltrexonium",
    "relistor"
  ],
  "atcs": [
    {
      "atc_code": "A03DA06",
      "atc_l1_code": "A",
      "atc_l1_name": "ALIMENTARY TRACT AND METABOLISM",
      "atc_l2_code": "A03",
      "atc_l2_name": "DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS",
      "atc_l3_code": "A03D",
      "atc_l3_name": "ANTISPASMODICS IN COMBINATION WITH ANALGESICS",
      "atc_l4_code": "A03DA",
      "atc_l4_name": "Synthetic anticholinergic agents in combination with analgesics",
      "atc_substance": "trospium and analgesics"
    }
  ],
  "products": [
    {
      "product_id": 2413675,
      "ndc_product_code": "65649-150",
      "product_form": "TABLET",
      "product_generic_name": "Methylnaltrexone bromide",
      "product_name": "Relistor",
      "product_route": "ORAL",
      "product_marketing_status": "NDA",
      "product_active_ingredient_count": 1
    },
    {
      "product_id": 2413676,
      "ndc_product_code": "65649-552",
      "product_form": "INJECTION, SOLUTION",
      "product_generic_name": "Methylnaltrexone bromide",
      "product_name": "Relistor",
      "product_route": "SUBCUTANEOUS",
      "product_marketing_status": "NDA authorized generic",
      "product_active_ingredient_count": 1
    },
    {
      "product_id": 2413677,
      "ndc_product_code": "65649-551",
      "product_form": "INJECTION, SOLUTION",
      "product_generic_name": "Methylnaltrexone bromide",
      "product_name": "Relistor",
      "product_route": "SUBCUTANEOUS",
      "product_marketing_status": "NDA",
      "product_active_ingredient_count": 1
    }
  ],
  "targets": [
    {
      "target_id": 74,
      "target_name": "Mu-type opioid receptor",
      "gene": "OPRM1",
      "action_type": "ANTAGONIST",
      "act_source": "WOMBAT-PK",
      "act_type": "Ki",
      "act_comment": null,
      "relation": "=",
      "moa": 1.0,
      "moa_source": "CHEMBL",
      "moa_source_url": "https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL1186579",
      "ref_pmid": null,
      "ref_doi": null,
      "ref_title": null,
      "ref_year": null
    },
    {
      "target_id": 145,
      "target_name": "Cytochrome P450 2D6",
      "gene": "CYP2D6",
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      "relation": "=",
      "moa": NaN,
      "moa_source": null,
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      "ref_doi": null,
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    },
    {
      "target_id": 176,
      "target_name": "Kappa-type opioid receptor",
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    },
    {
      "target_id": 249,
      "target_name": "Delta-type opioid receptor",
      "gene": "OPRD1",
      "action_type": null,
      "act_source": "CHEMBL",
      "act_type": "Ki",
      "act_comment": "Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting",
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      "moa": NaN,
      "moa_source": null,
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  ],
  "indications": [
    {
      "omop_concept_id": 21013908,
      "omop_concept_name": "Therapeutic opioid induced constipation",
      "umls_cui": "C3874358",
      "umls_semantic_type": "T047",
      "snomed_conceptid": 136801000119102,
      "snomed_full_name": "Therapeutic opioid induced constipation"
    }
  ]
}