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Pelabresib (CPI-0610)

CAT: 0957-S7853-5mgSize: 5 mgDry Ice: YesHazardous: No
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CAT#:0957-S7853-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1380087-89-7
Target
Epigenetic Reader Domain
Applications
Epigenetics
Smiles
CC1=NOC2=C1C3=CC=CC=C3C (=NC2CC (=O) N) C4=CC=C (C=C4) Cl
Molecular Formula
C20H16ClN3O2
Additionnal Information
Pelabresib (CPI-0610) is a potent and selective benzoisoxazoloazepine BET bromodomain inhibitor with an IC50 of 39 nM for BRD4-BD1 in TR-FRET assay and currently undergoing human clinical trials for hematological malignancies. CPI-0610 inhibits the expression of Nuclear receptor binding SET domain protein 3 (NSD3) target genes.
Storage Conditions
2 years -80 in solvent

Chemical Information

Pelabresib Anhydrous

Pelabresib Anhydrous is the anhydrous form of pelabresib, a small molecule inhibitor of the Bromodomain and Extra-Terminal (BET) family of proteins, with potential antineoplastic activity. Upon administration, pelabresib binds to the acetylated lysine recognition motifs on the bromodomain of BET proteins, thereby preventing the interaction between the BET proteins and acetylated histone peptides. This disrupts chromatin remodeling and gene expression. Prevention of the expression of certain growth-promoting genes may lead to an inhibition of tumor cell growth. Characterized by a tandem repeat of two bromodomains at the N-terminus, the BET proteins (BRD2, BRD3, BRD4 and BRDT) are transcriptional regulators that play an important role during development and cellular growth.

CAS Number1380087-89-7
PubChem CID57389999
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
Molecular FormulaC20H16ClN3O2
Molecular Weight365.8
XLogP3
Topological Polar Surface Area81.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity561
SMILES
CC1=NOC2=C1C3=CC=CC=C3C(=N[C@H]2CC(=O)N)C4=CC=C(C=C4)Cl
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
InChIKey
GCWIQUVXWZWCLE-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of Pelabresib Anhydrous
CAS: 1380087-89-7
CID: 57389999
Formula: C20H16ClN3O2
MW: 365.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight365.8
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass365.0931045
Monoisotopic Mass365.0931045
Topological Polar Surface Area81.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity561
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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