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    8-N-(2,2-Dimethylpropyl)-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine

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    2D Structure
    Also known as: 1578245-44-9, Bos-172722, Bos172722, 8-n-(2,2-dimethylpropyl)-2-n-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine, Chembl3924132, Schembl15515080
    Molecular Formula
    C24H30N8O
    Molecular Weight
    446.5  g/mol
    InChI Key
    SGWLRDAOCLITOM-UHFFFAOYSA-N
    BOS172722 is a novel and selective Monopolar spindle 1 (Mps1) kinase inhibitor identified as a potential anticancer agent. Normally, Mps1 supports the proper division of cancer cells, ensuring survival and replication. The key role of Mps1 in the growth of cancer cells renders it an appealing target for cancer treatment, as its inhibition could lead to favorable effects. An in vivo study combined BOS172722 with [Paclitaxel] for the treatment of triple hormone receptor negative breast cancer, and demonstrated promising synergistic effects.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    8-N-(2,2-dimethylpropyl)-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
    2.1.2 InChI
    InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
    2.1.3 InChI Key
    SGWLRDAOCLITOM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC1=C(C=CC(=C1)C2=NN=CN2C)NC3=NC=C4C=C(N=C(C4=N3)NCC(C)(C)C)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Bos172722

    2. N2-(2-ethoxy-4-(4-methyl-4 H-1,2,4-triazol-3-yl)phenyl)-6-methyl- N8-neopentylpyrido(3,4- D)pyrimidine-2,8-diamine

    2.2.2 Depositor-Supplied Synonyms

    1. 1578245-44-9

    2. Bos-172722

    3. Bos172722

    4. 8-n-(2,2-dimethylpropyl)-2-n-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine

    5. Chembl3924132

    6. Schembl15515080

    7. Tqp0933

    8. Bdbm241338

    9. Ex-a4893

    10. Nsc809694

    11. S8911

    12. Bos 172722

    13. Db15498

    14. Nsc-809694

    15. Bb167286

    16. Hy-112162

    17. Cs-0043580

    18. Us9409907, 182

    19. Fmw

    2.3 Create Date
    2014-04-07
    3 Chemical and Physical Properties
    Molecular Weight 446.5 g/mol
    Molecular Formula C24H30N8O
    XLogP34.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass446.25425761 g/mol
    Monoisotopic Mass446.25425761 g/mol
    Topological Polar Surface Area103 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity616
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Mechanism of Action

    Mps1 is a protein kinase that is expressed in normal proliferating tissues and in certain actively dividing tumors. It acts during mitosis (cell division) and plays a crucial role in the alignment of chromosomes in cancer cells. Checkpoint activities by Mps1 normally inhibit the advancement of cancer cells from metaphase to anaphase until structural integrity and alignment occur. BOS172722 binds to Mps1, inhibiting its regulatory checkpoint activities. This inhibition causes accelerated cell division with increased missegregation errors that ultimately reduce the viability of malignant cells.

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