Chem
J-GLOBAL ID：201107001947631122   Nikkaji number：J2.897.150H

JQ-1

JQ-1
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： C23H25ClN4O2S
Molecular formula furigana： C23-H25-CL-N4-O2-S
Molecular weight： 456.990
InChI： InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
InChI key： DNVXATUJJDPFDM-KRWDZBQOSA-N
SMILES： Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3n12)c1ccc(Cl)cc1
Systematic name  (7)：
  • (6S)-6,9a-ジヒドロ-2,3,9-トリメチル-4-(4-クロロフェニル)-5,7,8,9a-テトラアザアズレノ[4,5-b]チオフェン-6-酢酸tert-ブチル
  • (6S)-4-(4-クロロフェニル)-2,3,9-トリメチル-6H-チエノ[3,2-f][1,2,4]トリアゾロ[4,3-a][1,4]ジアゼピン-6-酢酸tert-ブチル
  • 4-(4-クロロフェニル)-2,3,9-トリメチル-6H-チエノ[3,2-f][1,2,4]トリアゾロ[4,3-a][1,4]ジアゼピン-6β-酢酸tert-ブチル
  • (6S)-2,3,9-トリメチル-4-(4-クロロフェニル)-1-チア-5,7,8,9a-テトラアザ-6H-シクロペンタ[e]アズレン-6β-酢酸tert-ブチル
  • (6S)-2,3,9-トリメチル-4-(4-クロロフェニル)-1-チア-5,7,8,9a-テトラアザ-6H-シクロペンタ[e]アズレン-6-酢酸tert-ブチル
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Other name (10)：
  • (6S)-6,9a-Dihydro-2,3,9-trimethyl-4-(4-chlorophenyl)-5,7,8,9a-tetraazaazuleno[4,5-b]thiophen-6-acetic acid tert-butyl ester
  • (+)-JQ-1
  • (6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-acetic acid tert-butyl ester
  • JQ-1
  • 4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6β-acetic acid tert-butyl ester
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CAS registry number： 1268524-70-4
Application (1)：
antitumor drug
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