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Also known as: 1268524-70-4, (+)-jq1, (+)-jq-1, Jq1 compound, Jq1, Jq-1

Molecular Formula

C₂₃H₂₅ClN₄O₂S

Molecular Weight

457.0 g/mol

InChI Key

DNVXATUJJDPFDM-KRWDZBQOSA-N

FDA UNII

1MRH0IMX0W

1 2D Structure

JQ-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

2.1.2 InChI

InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1

2.1.3 InChI Key

DNVXATUJJDPFDM-KRWDZBQOSA-N

2.1.4 Canonical SMILES

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C

2.1.5 Isomeric SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C

2.2 Other Identifiers

2.2.1 UNII

1MRH0IMX0W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (+)-jq1 Compound

2. Bet Inhibitor Jq1

3. Jq1 Compound

2.3.2 Depositor-Supplied Synonyms

1. 1268524-70-4

2. (+)-jq1

3. (+)-jq-1

4. Jq1 Compound

5. Jq1

6. Jq-1

7. (s)-tert-butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate

8. (s)-jq1

9. Bromodomain Inhibitor, (+)-jq1

10. 1mrh0imx0w

11. C23h25cln4o2s

12. Chembl1957266

13. 6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-6-acetic Acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, 1,1-dimethylethyl Ester, (6s)-

14. Tert-butyl (s)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate

15. Tert-butyl 2-((6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetate

16. (s)-(+)-tert-butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate

17. 3mxf

18. 6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic Acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, 1,1-dimethylethyl Ester, (6s)-

19. Unii-1mrh0imx0w

20. 4flp

21. 4qzs

22. (6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic Acid 1,1-dimethylethyl Ester

23. Tert-butyl 2-((6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate

24. Mls006011158

25. Schembl881227

26. Gtpl7511

27. Chebi:95080

28. Dtxsid20155309

29. Ex-a457

30. Chebi:137113

31. Bdbm50365262

32. Nsc760183

33. Nsc764043

34. S7110

35. Zinc57318556

36. Akos016344680

37. (+)jq-1

38. Ccg-269306

39. Cs-0581

40. Jq1 (+)

41. Jq1-(+)

42. Nsc-760183

43. Nsc-764043

44. Ncgc00250412-01

45. Ncgc00250412-15

46. Ncgc00250412-21

47. (s)-tert-butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diaz

48. Ac-32617

49. As-16352

50. Bp-21590

51. Hy-13030

52. Smr004702930

53. Bb 0262647

54. (+)-jq1, >=98% (hplc)

55. A854208

56. Q3156953

57. (6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]di Azepine-6-acetic Acid 1,1-dimethylethyl Ester

58. Tert-butyl (s)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate;(s)-(+)-tert-butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate

59. Tert-butyl [(6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate

60. Tert-butyl 2-[(9s)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

61. Tert-butyl[(s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate

2.4 Create Date

2010-10-07

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₅ClN₄O₂S
Molecular Weight	457.0 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	456.1386749 g/mol
Monoisotopic Mass	456.1386749 g/mol
Topological Polar Surface Area	97.6 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	706
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