46306 <common-name>lanreotide</common-name> <description nil="true"/> <cas>108736-35-2</cas> <pubchem-id>71349</pubchem-id> <chemical-formula>C54H69N11O10S2</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">2016-06-03T12:55:52Z</created-at> <updated-at type="dateTime">2026-05-14T18:24:57Z</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>DB06791</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]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H]</moldb-smiles> <moldb-formula>C54H69N11O10S2</moldb-formula> <moldb-inchi>InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)</moldb-inchi> <moldb-inchikey>PUDHBTGHUJUUFI-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1096.33</moldb-average-mass> <moldb-mono-mass type="decimal">1095.467029814</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-0.33</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>64450</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 nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM045201</chemdb-id> <dsstox-id>DTXSID60897514</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>UBA</stoff-ident-origin> <stoff-ident-id>SI00007492</stoff-ident-id> <susdat-id>NS00005999</susdat-id> <iupac>2-({19-[2-amino-3-(naphthalen-2-yl)propanamido]-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}formamido)-3-hydroxybutanamide</iupac> <moldb-polar-surface-area>355.07999999999987</moldb-polar-surface-area> <moldb-refractivity>292.9234</moldb-refractivity> <moldb-polarizability>114.68475587260419</moldb-polarizability> <moldb-rotatable-bond-count>17</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>13</moldb-donor-count> <moldb-pka-strongest-acidic>9.42651467795372</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>10.255229004419796</moldb-pka-strongest-basic> <moldb-physiological-charge>2</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>1.87</moldb-alogps-logp> <moldb-alogps-logs>-5.34</moldb-alogps-logs> <moldb-alogps-solubility>4.96e-03 g/l</moldb-alogps-solubility> </compound>