Chem
J-GLOBAL ID：200907042303800020   Nikkaji number：J588.345H

TAK-044

TAK-044
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C45H51N9Na2O11S
Molecular formula furigana： C45-H51-N9-NA2-O11-S
Molecular weight： 971.990
InChI： InChI=1S/C45H53N9O11S.2Na/c1-25(2)19-30-40(60)47-31(20-26-24-46-29-12-7-6-11-28(26)29)41(61)49-33(22-37(56)57)43(63)48-32(21-36(55)54-16-14-53(15-17-54)27-9-4-3-5-10-27)42(62)50-34(23-38(58)59)44(64)52-39(45(65)51-30)35-13-8-18-66-35;;/h3-13,18,24-25,30-34,39,46H,14-17,19-23H2,1-2H3,(H,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,65)(H,52,64)(H,56,57)(H,58,59);;/q;2*+1/p-2/t30-,31+,32-,33+,34-,39+;;/m0../s1
InChI key： UWHBIISPHYTOGL-PFSAEEMXSA-L
SMILES： CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(=O)O[Na])NC(=O)[C@H](CC(=O)N2CCN(CC2)c2ccccc2)NC(=O)[C@@H](CC(=O)O[Na])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1cccs1
Systematic name  (3)：
  • シクロ[D-Asp-4-オキソ-4-(4-フェニル-1-ピペラジニル)-L-Abu-L-Asp-2-(2-チエニル)-D-Gly-L-Leu-D-Trp-]ジナトリウム
  • ナトリウム 2-[(2S,5S,8S,11R,14R,17S)-11-[(1H-インドール-3-イル)メチル]-8-(2-メチルプロピル)-3,6,9,12,15,18-ヘキサオキソ-17-[2-オキソ-2-(4-フェニルピペラジン-1-イル)エチル]-14-[2-オキソ-2-(ソジオオキシ)エチル]-5-(チオフェン-2-イル)-1,4,7,10,13,16-ヘキサアザシクロオクタデカン-2-イル]アセタート
  • sodium 2-[(2S,5S,8S,11R,14R,17S)-11-[(1H-indol-3-yl)methyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-17-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-14-[2-oxo-2-(sodiooxy)ethyl]-5-(thiophen-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetate
Other name (2)：
  • TAK-044
  • Cyclo[D-Asp-4-oxo-4-(4-phenyl-1-piperazinyl)-L-Abu-L-Asp-2-(2-thienyl)-D-Gly-L-Leu-D-Trp-]disodium
CAS registry number： 157380-72-8
Application (2)：
endothelin antagonist ,  vasoactive drug
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