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CHEBI:137113 - JQ1

ChEBI IDCHEBI:137113
ChEBI NameJQ1
Stars
DefinitionA member of the class of thienotriazolodiazepines that is the tert-butyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. An inhibitor of bromodomain-containing protein 4 that exhibits anti-cancer and cardioprotective properties.
Secondary ChEBI IDCHEBI:95080
Last Modified8 July 2022
SubmitterSteve
DownloadsMolfile
FormulaC23H25ClN4O2S
Net Charge0
Average Mass456.999
Monoisotopic Mass456.13867
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=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
InChIKeyDNVXATUJJDPFDM-KRWDZBQOSA-N
Wikipedia
Roles Classification
Biological Roles:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
bromodomain-containing protein 4 inhibitor  Any inhibitor of bromodomain-containing protein 4 (BRD4).
ferroptosis inducer  Any substance that induces or promotes ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms.
Applications:
angiogenesis inhibitor  An agent and endogenous substances that antagonize or inhibit the development of new blood vessels.
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
JQ1 (CHEBI:137113) has role angiogenesis inhibitor (CHEBI:48422)
JQ1 (CHEBI:137113) has role anti-inflammatory agent (CHEBI:67079)
JQ1 (CHEBI:137113) has role antineoplastic agent (CHEBI:35610)
JQ1 (CHEBI:137113) has role apoptosis inducer (CHEBI:68495)
JQ1 (CHEBI:137113) has role bromodomain-containing protein 4 inhibitor (CHEBI:137114)
JQ1 (CHEBI:137113) has role cardioprotective agent (CHEBI:77307)
JQ1 (CHEBI:137113) has role ferroptosis inducer (CHEBI:173085)
JQ1 (CHEBI:137113) is a tert-butyl ester (CHEBI:140402)
JQ1 (CHEBI:137113) is a carboxylic ester (CHEBI:33308)
JQ1 (CHEBI:137113) is a organochlorine compound (CHEBI:36683)
JQ1 (CHEBI:137113) is a thienotriazolodiazepine (CHEBI:84232)
IUPAC Name 
tert-butyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Synonyms  Source
(+)-JQ1ChEBI
JQ1 CompoundChemIDplus
(S)-JQ1ChemIDplus
(S)-(+)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetateChemIDplus
TEN-010ChEBI
UniProt Name  Source
JQ1UniProt
Manual XrefsDatabases
LSM-6332LINCS
JQ1PDBeChem
JQ1Wikipedia
Registry NumbersSources
Reaxys:21994154Reaxys
CAS:1268524-70-4ChemIDplus
Citations