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Synopsis

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Chemistry

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Also known as: Cpi-0610, 1380087-89-7, Cpi 0610, (s)-2-(6-(4-chlorophenyl)-1-methyl-4h-benzo[c]isoxazolo[4,5-e]azepin-4-yl)acetamide, Chembl4303404, Cpi-232

Molecular Formula

C₂₀H₁₆ClN₃O₂

Molecular Weight

365.8 g/mol

InChI Key

GCWIQUVXWZWCLE-INIZCTEOSA-N

FDA UNII

U4017GUQ06

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.

1 2D Structure

Pelabresib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

2.1.2 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

2.1.3 InChI Key

GCWIQUVXWZWCLE-INIZCTEOSA-N

2.1.4 Canonical SMILES

CC1=NOC2=C1C3=CC=CC=C3C(=NC2CC(=O)N)C4=CC=C(C=C4)Cl

2.1.5 Isomeric SMILES

CC1=NOC2=C1C3=CC=CC=C3C(=N[C@H]2CC(=O)N)C4=CC=C(C=C4)Cl

2.2 Other Identifiers

2.2.1 UNII

U4017GUQ06

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cpi-0610

2.3.2 Depositor-Supplied Synonyms

1. Cpi-0610

2. 1380087-89-7

3. Cpi 0610

4. (s)-2-(6-(4-chlorophenyl)-1-methyl-4h-benzo[c]isoxazolo[4,5-e]azepin-4-yl)acetamide

5. Chembl4303404

6. Cpi-232

7. U4017guq06

8. Pelabresib

9. Cpi-267232

10. 2-[(4s)-6-(4-chlorophenyl)-1-methyl-4h-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

11. Cpi0610

12. 2-((4s)-6-(4-chlorophenyl)-1-methyl-4h-isoxazolo(5,4-d)(2)benzazepin-4-yl)acetamide

13. 4h-isoxazolo(5,4-d)(2)benzazepine-4-acetamide, 6-(4-chlorophenyl)-1-methyl-, (4s)

14. Pelabresib [inn]

15. Pelabresib Anhydrous

16. Unii-u4017guq06

17. Gtpl9120

18. Schembl15926539

19. Dtxsid201022544

20. Bcp10741

21. Ex-a1612

22. Bdbm50510872

23. Nsc784856

24. S7853

25. Akos030526467

26. Zinc200480149

27. Cs-5592

28. Nsc-784856

29. Compound 10 [pmid: 26815195]

30. Ncgc00483135-01

31. As-73876

32. Bc177446

33. Hy-12863

34. J3.554.939k

35. Q27076907

36. 2-((4s)-6-(4-chlorophenyl)-1-methyl-4h-benzo[c]isoxazolo[4,5-e]azepin-4-yl)acetamide

37. 2-((4s)-6-(4-chlorophenyl)-1-methyl-4h-benzo[e]isoxazolo[5,4-c]azepin-4-yl)acetamide

38. 2-[(7s)-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8-diazatricyclo[8.4.0.0(2),?]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]acetamide

39. 62g

2.4 Create Date

2012-07-23

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₆ClN₃O₂
Molecular Weight	365.8 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	365.0931045 g/mol
Monoisotopic Mass	365.0931045 g/mol
Topological Polar Surface Area	81.5 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	561
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Pelabresib

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