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    JQ 1

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 457.0 g/mol
    Molecular Formula C23H25ClN4O2S
    XLogP34.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass456.1386749 g/mol
    Monoisotopic Mass456.1386749 g/mol
    Topological Polar Surface Area97.6 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity706
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1