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    Idasanutlin

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1229705-06-9, Rg7388, Rg-7388, Idasanutlin (rg-7388), Idasanutlin (rg7388), Ro5503781
    Molecular Formula
    C31H29Cl2F2N3O4
    Molecular Weight
    616.5  g/mol
    InChI Key
    TVTXCJFHQKSQQM-LJQIRTBHSA-N
    FDA UNII
    QSQ883V35U
    Idasanutlin is an orally available, small molecule, antagonist of MDM2 (mouse double minute 2; Mdm2 p53 binding protein homolog), with potential antineoplastic activity. Idasanutlin binds to MDM2 blocking the interaction between the MDM2 protein and the transcriptional activation domain of the tumor suppressor protein p53. By preventing the MDM2-p53 interaction, p53 is not enzymatically degraded and the transcriptional activity of p53 is restored. This may lead to p53-mediated induction of tumor cell apoptosis. MDM2, a zinc finger nuclear phosphoprotein and negative regulator of the p53 pathway, is often overexpressed in cancer cells and has been implicated in cancer cell proliferation and survival.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
    2.1.2 InChI
    InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1
    2.1.3 InChI Key
    TVTXCJFHQKSQQM-LJQIRTBHSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)CC1C(C(C(N1)C(=O)NC2=C(C=C(C=C2)C(=O)O)OC)C3=C(C(=CC=C3)Cl)F)(C#N)C4=C(C=C(C=C4)Cl)F
    2.1.5 Isomeric SMILES
    CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)NC2=C(C=C(C=C2)C(=O)O)OC)C3=C(C(=CC=C3)Cl)F)(C#N)C4=C(C=C(C=C4)Cl)F
    2.2 Other Identifiers
    2.2.1 UNII
    QSQ883V35U
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Rg7388

    2.3.2 Depositor-Supplied Synonyms

    1. 1229705-06-9

    2. Rg7388

    3. Rg-7388

    4. Idasanutlin (rg-7388)

    5. Idasanutlin (rg7388)

    6. Ro5503781

    7. Ro-5503781

    8. Qsq883v35u

    9. Chembl2402737

    10. 4-((2r,3s,4r,5s)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoic Acid

    11. 4-[[(2r,3s,4r,5s)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic Acid

    12. Benzoic Acid, 4-((((2r,3s,4r,5s)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl)carbonyl)amino)-3-methoxy-

    13. 4-((2r,3s,4r,5s)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoic Acid.

    14. Benzoic Acid, 4-[[[(2r,3s,4r,5s)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl]carbonyl]amino]-3-methoxy-

    15. Idasanutlin [usan:inn]

    16. Unii-qsq883v35u

    17. Rg-7388;idasanutlin

    18. Idasanutlin [inn]

    19. Idasanutlin (usan/inn)

    20. Idasanutlin [usan]

    21. Idasanutlin [who-dd]

    22. Schembl442856

    23. Amy1857

    24. Ex-a831

    25. Dtxsid001025954

    26. Bcp11659

    27. Bdbm50437206

    28. Mfcd26142931

    29. Nsc779404

    30. S7205

    31. Zinc96273105

    32. Ccg-270248

    33. Cs-1473

    34. Db12325

    35. Nsc-779404

    36. Ncgc00378976-08

    37. Ro 5503781

    38. Ac-32968

    39. Bp-25380

    40. Hy-15676

    41. A14211

    42. D11219

    43. A857397

    44. J-690081

    45. Q27287480

    46. 5-[9-isopropyl-8-methyl-2-(4-morpholinyl)-9h-purin-6-yl]-2-pyrimidinamine

    47. Rg-7388;rg 7388;rg7388; Ro5503781; Ro-5503781; Ro 5503781

    48. 4-((((2r,3s,4r,5s)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl)carbonyl)amino)-3-methoxy-benzoic Acid

    49. 4-[[[(2r,3s,4r,5s)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl]carbonyl]amino]-3-methoxybenzoic Acid

    50. 4-{[(2r,3s,4r,5s)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-3-methoxy-benzoic Acid

    2.4 Create Date
    2011-09-19
    3 Chemical and Physical Properties
    Molecular Weight 616.5 g/mol
    Molecular Formula C31H29Cl2F2N3O4
    XLogP34.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass615.1503181 g/mol
    Monoisotopic Mass615.1503181 g/mol
    Topological Polar Surface Area111 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity1040
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    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

    Treatment of acute lymphoblastic leukaemia, Treatment of acute myeloid leukaemia

    Treatment of all conditions included in the category of malignant neoplasms (except nervous system, haematopoietic and lymphoid tissue)