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    D3S-001

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Pfw9ylb86h, Chembl5314913, Schembl24780932, 2706637-43-4, Ex-a8485, Hy-160023
    Molecular Formula
    C32H35F6N7O3
    Molecular Weight
    679.7  g/mol
    InChI Key
    JOLORSRKBHXPFT-PNGHJTAWSA-N
    FDA UNII
    PFW9YLB86H
    KRAS G12C Inhibitor D3S-001 is an orally bioavailable inhibitor of the oncogenic KRAS substitution mutation G12C, with potential antineoplastic activity. Upon oral administration, KRAS G12C inhibitor D3S-001 selectively targets the KRAS G12C mutant and inhibits KRAS G12C-mediated signaling. This may halt proliferation and metastasis in susceptible tumor cells. 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 proliferation, invasion, and metastasis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(2S)-4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
    2.1.2 InChI
    InChI=1S/C32H35F6N7O3/c1-17-10-22(40)27(35)25(26(17)32(36,37)38)24-11-23-21(15-47-24)28(43-8-9-45(29(46)18(2)33)20(14-43)4-6-39)42-30(41-23)48-16-31-5-3-7-44(31)13-19(34)12-31/h10,19-20,24H,2-5,7-9,11-16,40H2,1H3/t19-,20+,24+,31+/m1/s1
    2.1.3 InChI Key
    JOLORSRKBHXPFT-PNGHJTAWSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    PFW9YLB86H
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Pfw9ylb86h

    2. Chembl5314913

    3. Schembl24780932

    4. 2706637-43-4

    5. Ex-a8485

    6. Hy-160023

    7. 2-((s)-4-((s)-7-(3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl)-2-(((2r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl)methoxy)-7,8-dihydro-5h-pyrano[4,3-d]pyrimidin-4-yl)-1-(2-fluoroacryloyl)piperazin-2-yl)acetonitrile

    8. 2-piperazineacetonitrile, 4-(7-(3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl)-2-(((2r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl)methoxy)-7,8-dihydro-5h-pyrano(4,3-d)pyrimidin-4-yl)-1-(2-fluoro-1-oxo-2-propen-1-yl)-, (2s)-

    9. 2-piperazineacetonitrile, 4-[(7s)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl]methoxy]-7,8-dihydro-5h-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-1-oxo-2-propen-1-yl)-, (2s)-

    10. 2914919-85-8

    2.4 Create Date
    2023-03-21
    3 Chemical and Physical Properties
    Molecular Weight 679.7 g/mol
    Molecular Formula C32H35F6N7O3
    XLogP33.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area121
    Heavy Atom Count48
    Formal Charge0
    Complexity1250
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1