20181 <common-name>Saralasin</common-name> <description nil="true"/> <cas>34273-10-4</cas> <pubchem-id>6324663</pubchem-id> <chemical-formula>C42H65N13O10</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">2016-05-22T05:48:02Z</created-at> <updated-at type="dateTime">2026-05-14T18:23:51Z</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>DB06763</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@@](C)(N=C(O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CCCNC(N)=N)N=C(O)CNC)C(C)C)C(C)C)C(O)=O</moldb-smiles> <moldb-formula>C42H65N13O10</moldb-formula> <moldb-inchi>InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1</moldb-inchi> <moldb-inchikey>PFGWGEPQIUAZME-NXSMLHPHSA-N</moldb-inchikey> <moldb-average-mass type="decimal">912.063</moldb-average-mass> <moldb-mono-mass type="decimal">911.497735345</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-4.7</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>CHEM019076</chemdb-id> <dsstox-id>DTXSID2046549</dsstox-id> <toxcast-id>46549</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00073478</susdat-id> <iupac>(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid</iupac> <moldb-polar-surface-area>375.99000000000007</moldb-polar-surface-area> <moldb-refractivity>248.25770000000014</moldb-refractivity> <moldb-polarizability>95.33231127045845</moldb-polarizability> <moldb-rotatable-bond-count>25</moldb-rotatable-bond-count> <moldb-acceptor-count>21</moldb-acceptor-count> <moldb-donor-count>13</moldb-donor-count> <moldb-pka-strongest-acidic>2.9011235997706244</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>11.942954477881758</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>1.01</moldb-alogps-logp> <moldb-alogps-logs>-4.19</moldb-alogps-logs> <moldb-alogps-solubility>5.94e-02 g/l</moldb-alogps-solubility> </compound>