Bay-1238097
Basic information
- CAS
1564268-08-1- Standard SMILES
CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C- InChIKey
CJIPEACKIJJYED-KRWDZBQOSA-N- Molecular formula
- C25H33N5O3
- Average molar mass
- 451.6 g/mol
- Monoisotopic mass
- 451.25833993
Overview
BET Inhibitor BAY1238097 is an inhibitor of the Bromodomain (BRD) and Extra-Terminal domain (BET) family of proteins, with potential antineoplastic activity. Upon administration, the BET inhibitor BAY1238097 binds to the acetylated lysine recognition motifs on the BRD of BET proteins, thereby preventing the interaction between BET proteins and histones. This disrupts chromatin remodeling and prevents the expression of certain growth-promoting genes. This leads to an inhibition of tumor cell growth. BET proteins (BRD2, BRD3, BRD4 and BRDT) are transcriptional regulators that bind to acetylated lysines on the tails of histones H3 and H4, and regulate chromatin structure and function; they play an important role in the modulation of gene expression during development and cellular growth.
Names & identifiers
- Preferred name
- Bay-1238097
- IUPAC
- (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
- English name
- BAY1238097
- Molecular formula
- C25H33N5O3
- Molecular weight
- 451.56
Names & synonyms
BAY12380971564268-08-1M9ALI41OQRBAY-1238097(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamideBAY 1238097(4S)-7,8-Dimethoxy-N,4-dimethyl-1-(4-(4-methylpiperazin-1-yl) phenyl)-4,5-dihydro-3H-2,3-benzodiazepine-3-carboxamide(4S)-7,8-dimethoxy-N,4-dimethyl-1-(4-(4-methylpiperazin-1-yl)phenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamideRefChem:916759BET Inhibitor BAY1238097UNII-M9ALI41OQRCHEMBL4077154
Show more names
BAY1238097,BAY-12380973H-2,3-Benzodiazepine-3-carboxamide, 4,5-dihydro-7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methyl-1-piperazinyl)phenyl]-, (4S)-
(S)-7,8-dimethoxy-N,4-dimethyl-1-(4-(4-methylpiperazin-1-yl)phenyl)-4,5-dihydro-3H-benzo[d][1,2]diazepine-3-carboxamideC25H33N5O3GTPL9119orb1708720SCHEMBL16913093SCHEMBL29993489BDBM50260075EX-A11109
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 688
Physicochemical properties
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 150 mg/mL · DMSO : 150 mg/mL (332.18 mM)
- form
- Solid
- pka
- 15.43 · 15.43±0.60(Predicted)
- color
- Light yellow to yellow
- FDA UNII
- 9 ALI41OQR · M9ALI41OQR
Chemistry & industry
Applications
UsesBAY1238097 is a potent and selective inhibitor of BET binding to histones and has strong anti-proliferative activity in different AML (acute myeloid leukemia) and MM (multiple myeloma) models through down-regulation of c-Myc levels and its downstream transcriptome (IC50
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