pelabresib   Click here for help

GtoPdb Ligand ID: 9120

Synonyms: compound 10 [PMID: 26815195] | CPI-0610 | CPI0610
PDB Ligand
Compound class: Synthetic organic
Comment: Pelabresib (CPI-0610) is an investigational BET inhibitor with anti-tumour potential [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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 81.48
Molecular weight 365.09
XLogP 3.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=O)CC1N=C(c2ccc(cc2)Cl)c2c(c3c1onc3C)cccc2
Isomeric SMILES NC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(c3c1onc3C)cccc2
InChI InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1
InChI Key GCWIQUVXWZWCLE-INIZCTEOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
International Nonproprietary Names Click here for help
INN number INN
11382 pelabresib
Synonyms Click here for help
compound 10 [PMID: 26815195] | CPI-0610 | CPI0610
Database Links Click here for help
GtoPdb PubChem SID 315661205
PubChem CID 57389999
RCSB PDB Ligand 62G
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SynPHARM 83518 (in complex with bromodomain containing 4)