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    Seliciclib

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Roscovitine, 186692-46-6, R-roscovitine, (r)-roscovitine, Cyc202, Cyc-202
    Molecular Formula
    C19H26N6O
    Molecular Weight
    354.4  g/mol
    InChI Key
    BTIHMVBBUGXLCJ-OAHLLOKOSA-N
    FDA UNII
    0ES1C2KQ94
    A purine derivative and competitive inhibitor of CYCLIN-DEPENDENT KINASES that has therapeutic potential as an antineoplastic and antiviral agent.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
    2.1.2 InChI
    InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
    2.1.3 InChI Key
    BTIHMVBBUGXLCJ-OAHLLOKOSA-N
    2.1.4 Canonical SMILES
    CCC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3
    2.1.5 Isomeric SMILES
    CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3
    2.2 Other Identifiers
    2.2.1 UNII
    0ES1C2KQ94
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (2r)-2-((6-benzylamino-9-(propan-2-yl)-9h-purin-2-yl)amino)butan-1-ol

    2. 2-(1-ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine

    3. Cyc 202

    4. Cyc-202

    5. Cyc202

    6. R Roscovitine

    7. R-roscovitine

    8. Roscovitine

    2.3.2 Depositor-Supplied Synonyms

    1. Roscovitine

    2. 186692-46-6

    3. R-roscovitine

    4. (r)-roscovitine

    5. Cyc202

    6. Cyc-202

    7. Cyc 202

    8. Seliciclib [inn]

    9. 2-(r)-(1-ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine

    10. Seliciclib (roscovitine)

    11. Roscovitine (seliciclib,cyc202)

    12. (r)-2-((6-(benzylamino)-9-isopropyl-9h-purin-2-yl)amino)butan-1-ol

    13. Nsc-701554

    14. Al-39256

    15. Chembl14762

    16. 0es1c2kq94

    17. Chebi:45307

    18. (2r)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

    19. Nsc701554

    20. (2r)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]butan-1-ol

    21. (2r)-2-((6-benzylamino-9-(propan-2-yl)-9h-purin-2-yl)amino)butan-1-ol

    22. (2r)-2-{[6-(benzylamino)-9-(propan-2-yl)-9h-purin-2-yl]amino}butan-1-ol

    23. Rrc

    24. Rosco

    25. (2r)-2-{[6-(benzylamino)-9-(1-methylethyl)-9h-purin-2-yl]amino}butan-1-ol

    26. (2r)-2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9h-purin-2-yl]amino]-1-butanol

    27. Nsc 701554

    28. Unii-0es1c2kq94

    29. 2-(1-ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine

    30. Bmk1-e12

    31. 1unl

    32. 3ddq

    33. (2r)-2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9h-purin-2-yl)amino)-1-butanol

    34. 1-butanol, 2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9h-purin-2-yl)amino)-, (2r)-

    35. 1-butanol, 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9h-purin-2-yl]amino]-, (2r)-

    36. Mfcd02266401

    37. 2a4l

    38. Seliciclib [mi]

    39. Biomolki_000048

    40. 1-butanol, (2r)-

    41. Roscovitine(seliciclib)

    42. Biomolki2_000054

    43. M02443

    44. Seliciclib [who-dd]

    45. Cbiol_002016

    46. Lopac0_001102

    47. Schembl94728

    48. Bspbio_001078

    49. Kbiogr_000418

    50. Kbioss_000418

    51. Mls006011028

    52. Bdbm7533

    53. Cid_160355

    54. Gtpl6035

    55. Roscovitine, >=98% (tlc)

    56. Bcbcmap01_000013

    57. Kbio2_000418

    58. Kbio2_002986

    59. Kbio2_005554

    60. Kbio3_000795

    61. Kbio3_000796

    62. Dtxsid20171928

    63. Ex-a052

    64. Bcpp000087

    65. Bio1_000302

    66. Bio1_000791

    67. Bio1_001280

    68. Bio2_000379

    69. Bio2_000859

    70. Cc205

    71. Hms1362f19

    72. Hms1792f19

    73. Hms1990f19

    74. Hms3229n13

    75. Hms3403f19

    76. Amy10845

    77. Bcp01760

    78. Roscovitine (seliciclib, Cyc202)

    79. Zinc1649340

    80. Hsci1_000092

    81. Nsc800881

    82. S1153

    83. Akos005146319

    84. Ac-2416

    85. Ccg-100652

    86. Db06195

    87. Nsc-800881

    88. Idi1_002134

    89. Roscovitine - Cas 186692-46-6

    90. Smp1_000266

    91. 2,6,9-trisubstituted Purine Deriv. 28

    92. Ncgc00094374-01

    93. Ncgc00094374-02

    94. Ncgc00094374-03

    95. Ncgc00094374-04

    96. Ncgc00094374-05

    97. Ncgc00094374-13

    98. Ncgc00094374-15

    99. As-56277

    100. Hy-30237

    101. Nci60_036420

    102. Smr004702823

    103. Sw220195-1

    104. K00020

    105. 692r466

    106. A813074

    107. J-011999

    108. J-524224

    109. Q3494619

    110. Brd-k07691486-001-03-1

    111. Brd-k07691486-001-05-6

    112. (2r)-2-[[6-(benzylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

    113. (2r)-2-[[6-[(phenylmethyl)amino]-9-propan-2-yl-2-purinyl]amino]-1-butanol

    114. (2r)-2-[[6-[(phenylmethyl)amino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

    115. (r)-2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9h-purin-2-yl)amino)-1-butanol

    116. 1-butanol, 2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9h-purin-2-yl)amino)-, (r)-

    117. 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]- 9h-purin-2-yl]amino]-(r)-1-butanol

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 354.4 g/mol
    Molecular Formula C19H26N6O
    XLogP33.2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass354.21680947 g/mol
    Monoisotopic Mass354.21680947 g/mol
    Topological Polar Surface Area87.9 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity417
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in breast cancer, lung cancer, lymphoma (unspecified), multiple myeloma, leukemia (lymphoid), and cancer/tumors (unspecified).

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Antiviral Agents

    Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

    Protein Kinase Inhibitors

    Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)