19624 <common-name>Relcovaptan</common-name> <description>Relcovaptan is an organic compound with the chemical formula C28H27Cl2N3O7S. Relcovaptan belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 620.50 g/mol, Relcovaptan is a heavy molecule. In terms of biological activity, this compound acts as an antagonist for two protein targets: the vasopressin V1a receptor (AVPR1A) and the oxytocin receptor (OXTR).</description> <cas>150375-75-0</cas> <pubchem-id nil="true"/> <chemical-formula>C28H27Cl2N3O7S</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">2016-05-22T05:18:25Z</created-at> <updated-at type="dateTime">2026-05-14T19:38:33Z</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>DB13929</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>[H][C@@]1(CCCN1C(=O)[C@@]1([H])N(C2=C(C=C(Cl)C=C2)[C@@]1(O)C1=CC=CC=C1Cl)S(=O)(=O)C1=CC(OC)=C(OC)C=C1)C(O)=N</moldb-smiles> <moldb-formula>C28H27Cl2N3O7S</moldb-formula> <moldb-inchi>InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m1/s1</moldb-inchi> <moldb-inchikey>CEBYCSRFKCEUSW-OKEQGEBHSA-N</moldb-inchikey> <moldb-average-mass type="decimal">620.5</moldb-average-mass> <moldb-mono-mass type="decimal">619.0946768</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.83</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>CHEM018519</chemdb-id> <dsstox-id>DTXSID1045746</dsstox-id> <toxcast-id>45746</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboxamide</iupac> <moldb-polar-surface-area>140.45999999999998</moldb-polar-surface-area> <moldb-refractivity>163.1184</moldb-refractivity> <moldb-polarizability>59.39625316331533</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>-2.818489844424839</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>11.353073095679795</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>3.01</moldb-alogps-logp> <moldb-alogps-logs>-5.20</moldb-alogps-logs> <moldb-alogps-solubility>3.90e-03 g/l</moldb-alogps-solubility> <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">119</paper-count> <sync-id>CED0018687</sync-id> <structure-inchikey>CEBYCSRFKCEUSW-OKEQGEBHSA-N</structure-inchikey> 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