mivebresib   

GtoPdb Ligand ID: 9117

Synonyms: ABBV-075 | ABBV075 | Example 36 [WO2013097601]
Compound class: Synthetic organic
Comment: Mivebresib (ABBV-075) is a potent orally available BET inhibitor [1]. BET inhibitors bind to the bromodomains of the bromodomain and extra-terminal motif (BET) proteins BRD2, BRD3, BRD4, and BRDT. This mechanism acts to prevent protein-protein interaction between BET proteins and acetylated histones and transcription factors. The action disrupts chromatin remodeling and inhibits expression of some growth-promoting genes which slows proliferation in susceptible tumours.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 101.57
Molecular weight 459.11
XLogP 5.44
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCS(=O)(=O)Nc1ccc(c(c1)c1cn(C)c(=O)c2c1cc[nH]2)Oc1ccc(cc1F)F
Isomeric SMILES CCS(=O)(=O)Nc1ccc(c(c1)c1cn(C)c(=O)c2c1cc[nH]2)Oc1ccc(cc1F)F
InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3
InChI Key RDONXGFGWSSFMY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl)ethanesulfonamide
International Nonproprietary Names
INN number INN
10341 mivebresib
Synonyms
ABBV-075 | ABBV075 | Example 36 [WO2013097601]
Database Links
CAS Registry No. 1445993-26-9 (source: WHO INN record)
GtoPdb PubChem SID 315661202
PubChem CID 71600087
RCSB PDB Ligand 8NG
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