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    JDQ443

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 1,752Xls

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    2D Structure
    Also known as: Jdq443, Jdq-443, 2653994-08-0, Q3w0h3v1lq, Nvp-jdq-443, Jdq-443 [who-dd]
    Molecular Formula
    C29H28ClN7O
    Molecular Weight
    526.0  g/mol
    InChI Key
    AZUYLZMQTIKGSC-UHFFFAOYSA-N
    FDA UNII
    Q3W0H3V1LQ
    KRAS G12C Inhibitor JDQ443 is an inhibitor of the oncogenic KRAS substitution mutation, G12C, with potential antineoplastic activity. Upon administration, KRAS G12C inhibitor JDQ443 selectively targets the KRAS G12C mutant and inhibits KRAS G12C mutant-dependent signaling. KRAS, a member of the RAS family of oncogenes, serves an important role in cell signaling, division and differentiation. Mutations of KRAS may induce constitutive signal transduction leading to tumor cell growth, proliferation, invasion, and metastasis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
    2.1.2 InChI
    InChI=1S/C29H28ClN7O/c1-5-24(38)36-14-29(15-36)10-20(11-29)37-17(3)25(26-21-13-31-33-22(21)8-16(2)27(26)30)28(34-37)18-6-7-23-19(9-18)12-32-35(23)4/h5-9,12-13,20H,1,10-11,14-15H2,2-4H3,(H,31,33)
    2.1.3 InChI Key
    AZUYLZMQTIKGSC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC2=C(C=NN2)C(=C1Cl)C3=C(N(N=C3C4=CC5=C(C=C4)N(N=C5)C)C6CC7(C6)CN(C7)C(=O)C=C)C
    2.2 Other Identifiers
    2.2.1 UNII
    Q3W0H3V1LQ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Jdq443

    2. Jdq-443

    3. 2653994-08-0

    4. Q3w0h3v1lq

    5. Nvp-jdq-443

    6. Jdq-443 [who-dd]

    7. Schembl23533580

    8. Gtpl11715

    9. Jdq 443

    10. Glxc-25533

    11. Ex-a5693

    12. Compound 5 [pmid: 35404998]

    13. Example 1a [wo2021120890a1]

    14. Cs-0226220

    15. 1-[6-[4-(5-chloro-6-methyl-1h-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

    2.4 Create Date
    2021-08-21
    3 Chemical and Physical Properties
    Molecular Weight 526.0 g/mol
    Molecular Formula C29H28ClN7O
    XLogP34.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass525.2043862 g/mol
    Monoisotopic Mass525.2043862 g/mol
    Topological Polar Surface Area84.6 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity936
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1