139367 <common-name>BLU-9931</common-name> <description>BLU-9931 belongs to the benzodiazines, a subclass of diazanaphthalenes within the organic compounds. It has the chemical formula C26H22Cl2N4O3. With an average molecular weight of 509.39 g/mol, BLU-9931 is a heavy molecule. It is classified as an organoheterocyclic compound.</description> <cas>1538604-68-0</cas> <pubchem-id nil="true"/> <chemical-formula>C26H22Cl2N4O3</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">2026-04-14T21:52:15Z</created-at> <updated-at type="dateTime">2026-05-14T20:05:31Z</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>DB17985</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>COC1=CC(OC)=C(Cl)C(=C1Cl)C1=CC2=CN=C(NC3=C(C)C=CC=C3NC(=O)C=C)N=C2C=C1</moldb-smiles> <moldb-formula>C26H22Cl2N4O3</moldb-formula> <moldb-inchi>InChI=1S/C26H22Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h5-13H,1H2,2-4H3,(H,30,33)(H,29,31,32)</moldb-inchi> <moldb-inchikey>TXEBNKKOLVBTFK-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">509.39</moldb-average-mass> <moldb-mono-mass type="decimal">508.106896</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>6.59</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>CHEM135260</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)prop-2-enamide</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>Organoheterocyclic compounds</superklass> <klass>Diazanaphthalenes</klass> <subklass>Benzodiazines</subklass> <paper-count type="integer">177</paper-count> <sync-id>CED0015889</sync-id> <structure-inchikey>TXEBNKKOLVBTFK-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>204000000000080000000000400000001000000000000000000000002400000000000000000020000000100008000000088000400010000000000000000020000000000300000000000000000020000000010000000040000000100000800000000000000140000000000010000001000040000000804000000000000080800004000000000080000000000000000000000000000000000200080100000000000010080000000400000000000180000000000200000000000000040000002010008000002000111200000000000000008000000001004040000000000400000001000020000001000004100000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ����������������#���&���€���`�������(������@(������@h�������@(�������(�������`������@(������� �����@(������@(������� �����@(������@h�������@(������@h�������@(������@(�������h�������@(������@(�������`������@h�������@h�������@h�������@(�������h��������(�������(�������h��������h�������@(������@(������@h�������@h������������ ��h���h��� �����h����� h� h� �� � � h� �h���h���h���h��� �� ��h������h���h���h���h��� �� ��(��� ��(���h�� h� !h�!"h� �h�"�h� �h���h�B������ ���� � !"������ ������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:50:57Z</structure-indexed-at> </compound>