2-[(4S)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
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Grundinformationen
- CAS
1260907-17-2- Standard-SMILES
CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21- InChIKey
AAAQFGUYHFJNHI-SFHVURJKSA-N- Summenformel
- C22H22ClN5O2
- Durchschnittliche Molmasse
- 423,904 g/mol
- Monoisotopische Masse
- 423,14620262
Namen und Bezeichner
- Bevorzugter 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
- IUPAC
- 2-[(4S)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
- Englischer Name
- GSK 525762A
- Summenformel
- C22H22ClN5O2
- Molmasse
- 423.9
Namen und Synonyme
GSK525762MolibresibI-BET-762GSK 525762AIBET762(GSK525762A)Molibresib (I-BET762GSK525762 (I-BET-762)GSK 525762A USP/EP/BPGSK 525762A (I-BET-762)Molibresib (GSK 525762A)
Datenbank-Bezeichner
- CAS
1260907-17-2- PubChem CID
- 46943432
- DTXSID
DTXSID60677590- ChEMBL
CHEMBL1232461- ChEBI
CHEBI:95082- UNII
- 5QIO6SRZ2R
- EC Number
- 689-172-1
- Nikkaji
- J2.983.787B
Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 132 °C · >132°C (dec.)
- Dichte
- 1.35 · 1.35
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Soluble in DMSO (up to at least 25 mg/ml) or in Ethanol (up to at least 25 mg/ml)
- Aggregatzustand
- powder
- pka
- 15.71 · 15.71±0.46(Predicted)
- Farbe
- white to beige
- Stabilität
- 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 3 months.
- InChI
- 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
- InChIKey
- AAAQFGUYHFJNHI-SFHVURJKSA-N
- SMILES
- Clc1ccc(cc1)C2=N[C@H](c3[n](c(nn3)C)c4c2cc(cc4)OC)CC(=O)NCC
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- WGK 2
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Anwendungen
BeschreibungThe bromodomain and extra terminal domain (BET) family of proteins, including BRD2, BRD3, and BRD4, affect inflammatory gene expression by controlling the assembly of histone acetylation-dependent chromatin complexes. I-BET762 is a synthetic compound which interacts with BET proteins with high-affinity (Kd = 32.5-42.5 nM). It blocks binding of BET proteins with acetylated histones, disrupting the formation of chromatin complexes involved in the expression of specific inflammatory genes in activated macrophages. Through these actions, I-BET762 provides protection against bacteria-induced sepsis and lipopolysaccharide-triggered endotoxic shock.
VerwendenGSK 525762A, is a BET Bromodomain Inhibitor, which is now in clinical development. BET bromodomains have emerged as promising drug targets for treatment of cancers, inflammatory diseases, and other medical conditions.
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