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2 Drugs in Development

2 Drugs in Development

Synopsis

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Also known as: 1260907-17-2, Molibresib, I-bet-762, Gsk 525762a, Gsk525762a, Gsk525762

Molecular Formula

C₂₂H₂₂ClN₅O₂

Molecular Weight

423.9 g/mol

InChI Key

AAAQFGUYHFJNHI-SFHVURJKSA-N

FDA UNII

5QIO6SRZ2R

Molibresib is a small molecule inhibitor of the BET (Bromodomain and Extra-Terminal) family of bromodomain-containing proteins with potential antineoplastic activity. Upon administration, molibresib 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 bromodomain at the N-terminus, BET proteins, comprising of BRD2, BRD3, BRD4 and BRDT, are transcriptional regulators that play an important role during development and cellular growth.

1 2D Structure

Molibresib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

2.1.2 InChI

InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1

2.1.3 InChI Key

AAAQFGUYHFJNHI-SFHVURJKSA-N

2.1.4 Canonical SMILES

CCNC(=O)CC1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C

2.1.5 Isomeric SMILES

CCNC(=O)C[C@H]1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C

2.2 Other Identifiers

2.2.1 UNII

5QIO6SRZ2R

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-((4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepin-4-yl)-n-ethylacetamide Monobenzenesulfonate Salt

2. Gsk 525762a

3. Gsk-525762a

4. Gsk525762

5. Gsk525762a

6. I-bet Compound

7. I-bet762

8. Ibet Compound

9. Molibresib

10. Molibresib Besylate

2.3.2 Depositor-Supplied Synonyms

1. 1260907-17-2

2. Molibresib

3. I-bet-762

4. Gsk 525762a

5. Gsk525762a

6. Gsk525762

7. I-bet 762

8. Gsk-525762

9. I-bet762

10. Gsk-525762a

11. Bet Inhibitor Gsk525762

12. (s)-2-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-n-ethylacetamide

13. 5qio6srz2r

14. Chembl1232461

15. Molibresib (usan)

16. Cs-0717

17. Molibresib [usan]

18. Gsk-525762a (i-bet 762)

19. 4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4-acetamide, 6-(4-chlorophenyl)-n-ethyl-8-methoxy-1-methyl-, (4s)-

20. Eam

21. Unii-5qio6srz2r

22. 2yek

23. Ibet

24. (4s)-6-(4-chlorophenyl)-n-ethyl-8-methoxy-1-methyl-4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-4-acetamide

25. (4s)-6-(4-chlorophenyl)-n-ethyl-8-methoxy-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4-acetamide

26. (s)-2-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-benzo-[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-n-ethylacetamide

27. 4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-4-acetamide, 6-(4-chlorophenyl)-n-ethyl-8-methoxy-1-methyl-, (4s)-

28. 3p5o

29. Molibresib [inn]

30. Molibresib [who-dd]

31. Molibresib (i-bet-762)

32. Gtpl7033

33. Schembl1872390

34. Chebi:95082

35. Dtxsid60677590

36. Ex-a462

37. Bcp07337

38. Bdbm50365463

39. Mfcd22417091

40. Nsc774829

41. S7189

42. Zinc58655571

43. Akos025404837

44. Ccg-208698

45. Nsc-774829

46. Ncgc00263621-02

47. Ncgc00263621-04

48. Ncgc00263621-06

49. Ac-32712

50. As-16364

51. Bp-23442

52. Hy-13032

53. Gsk-525762a(i-bet-762)

54. I-bet762, >=98% (hplc)

55. B1498

56. Sw220225-1

57. D11326

58. J-005327

59. Q27078016

60. 2-((4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-n-ethylacetamide

61. 2-((4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4hbenzo(f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-4-yl)-n-ethylacetamide

62. 2-[(4s)-6-(4-chlorophenyl)-1-methyl-8-(methyloxy)-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-n-ethylacetamide

2.4 Create Date

2010-11-18

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₂ClN₅O₂
Molecular Weight	423.9 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	423.1462027 g/mol
Monoisotopic Mass	423.1462027 g/mol
Topological Polar Surface Area	81.4 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	639
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

4 Drug and Medication Information

4.1 Drug Indication

Treatment of breast cancer

Drugs in Development

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Molibresib

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