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CHEBI:95082 - molibresib

ChEBI IDCHEBI:95082
ChEBI Namemolibresib
Stars
DefinitionA member of the class of triazolobenzodiazepine that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine substituted by methyl, 2-(ethylamino)-2-oxoethyl, 4-chlorophenyl, and methoxy groups at positions 1, 4S, 6, and 8, respectively. It is an orally bioavailable inhibitor of BET family of proteins that has demonstrated antitumour activity in preclinical models of solid and hematologic malignancies.
Last Modified24 June 2024
DownloadsMolfile
FormulaC22H22ClN5O2
Net Charge0
Average Mass423.904
Monoisotopic Mass423.14620
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIInChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
InChIKeyAAAQFGUYHFJNHI-SFHVURJKSA-N
Roles Classification
Biological Roles:
bromodomain-containing protein 4 inhibitor  Any inhibitor of bromodomain-containing protein 4 (BRD4).
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
GABA modulator  A substance that does not act as agonist or antagonist but does affect the gamma-aminobutyric acid receptor-ionophore complex. GABA-A receptors appear to have at least three allosteric sites at which modulators act: a site at which benzodiazepines act by increasing the opening frequency of gamma-aminobutyric acid-activated chloride channels; a site at which barbiturates act to prolong the duration of channel opening; and a site at which some steroids may act.
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
GABA modulator  A substance that does not act as agonist or antagonist but does affect the gamma-aminobutyric acid receptor-ionophore complex. GABA-A receptors appear to have at least three allosteric sites at which modulators act: a site at which benzodiazepines act by increasing the opening frequency of gamma-aminobutyric acid-activated chloride channels; a site at which barbiturates act to prolong the duration of channel opening; and a site at which some steroids may act.
ChEBI Ontology
Outgoing Relation(s)
molibresib (CHEBI:95082) has role antineoplastic agent (CHEBI:35610)
molibresib (CHEBI:95082) has role apoptosis inducer (CHEBI:68495)
molibresib (CHEBI:95082) has role bromodomain-containing protein 4 inhibitor (CHEBI:137114)
molibresib (CHEBI:95082) is a aromatic ether (CHEBI:35618)
molibresib (CHEBI:95082) is a monochlorobenzenes (CHEBI:83403)
molibresib (CHEBI:95082) is a secondary carboxamide (CHEBI:140325)
molibresib (CHEBI:95082) is a triazolobenzodiazepine (CHEBI:35501)
IUPAC Name 
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
INNs  Source
molibresibWHO MedNet
molibresibumWHO MedNet
molibresibWHO MedNet
molibrésibWHO MedNet
Synonyms  Source
GSK525762AChEBI
GSK-525762AChEBI
GSK525762ChEBI
GSK 525762AChEBI
I-BET762ChEBI
I-BET 762DrugBank
Manual XrefsDatabases
LSM-6334LINCS
DB16239DrugBank
HMDB0244491HMDB
D11326KEGG DRUG
EAMPDBeChem
Registry NumbersSources
CAS:1260907-17-2KEGG DRUG
Citations