308586 <common-name>4-[[7,7-dimethyl-4-(methylamino)-6,8-dihydro-5h-pyrimido[4,5-b][1,4]benzothiazin-9-ylidene]amino]butanoic acid</common-name> <description>4-[[7,7-dimethyl-4-(methylamino)-6,8-dihydro-5h-pyrimido[4,5-b][1,4]benzothiazin-9-ylidene]amino]butanoic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the formula C17H23N5O2S and an average molecular weight of 361.50 g/mol.</description> <cas nil="true"/> <pubchem-id>135624080</pubchem-id> <chemical-formula>C17H23N5O2S</chemical-formula> <weight>361.5</weight> <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">2026-08-29T02:59:36Z</created-at> <updated-at type="dateTime">2026-08-29T02:59:36Z</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 nil="true"/> <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>CC1(CC2=C(C(=NCCCC(=O)O)C1)SC3=NC=NC(=C3N2)NC)C</moldb-smiles> <moldb-formula>C17H23N5O2S</moldb-formula> <moldb-inchi>InChI=1S/C17H23N5O2S/c1-17(2)7-10(19-6-4-5-12(23)24)14-11(8-17)22-13-15(18-3)20-9-21-16(13)25-14/h9,22H,4-8H2,1-3H3,(H,23,24)(H,18,20,21)</moldb-inchi> <moldb-inchikey>FOHJBEQCCVVVIG-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">361.1572462</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.7</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>CHEM304479</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>4-[[7,7-dimethyl-4-(methylamino)-6,8-dihydro-5h-pyrimido[4,5-b][1,4]benzothiazin-9-ylidene]amino]butanoic acid</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>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0259608</sync-id> <structure-inchikey>FOHJBEQCCVVVIG-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>8000000000000000800001100000000000000000000040000000004000000000000000000020040000000008020000000000004000400000000000000000001080400000000000200001100000000800040008000000000004000110000000000000000000000000000200080000000000000000000000000000480000000000022000100200800000000000000000000000000000a0010004000000000000000100080000000000020000080000000110200000000000000008000000000400000000000000000000000800080000400000000000000000200000000000000040000000010400000000000000000000000000000008</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�B������ ����������������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:16:29Z</structure-indexed-at> </compound>