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    CKD-516 free base

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    2D Structure
    Also known as: Valecobulin, 1188371-47-2, Ckd-516, P48p97v001, (2s)-2-amino-3-methyl-n-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]butanamide, Unii-p48p97v001
    Molecular Formula
    C26H28N6O5S
    Molecular Weight
    536.6  g/mol
    InChI Key
    UKKRUIXIDCWALA-QFIPXVFZSA-N
    FDA UNII
    P48P97V001
    Valecobulin is a benzophenone derivative and water soluble valine prodrug of the tubulin binding agent S516, with potential tubulin-inhibiting, vascular-disrupting and antineoplastic activity. Upon administration, valecobulin is converted into its active metabolite S-516 that binds to tubulin and prevents its polymerization in tumor blood vessel endothelial cells and tumor cells. This blocks the formation of the mitotic spindle and leads to cell cycle arrest at the G2/M phase. As a result, this agent disrupts the tumor vasculature and tumor blood flow, deprives tumor cells of nutrients and induces tumor cell apoptosis. In addition, this agent has a direct cytotoxic effect on tumor cells by inhibiting tubulin polymerization.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]butanamide
    2.1.2 InChI
    InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1
    2.1.3 InChI Key
    UKKRUIXIDCWALA-QFIPXVFZSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)N4C=NC=N4)N
    2.1.5 Isomeric SMILES
    CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)N4C=NC=N4)N
    2.2 Other Identifiers
    2.2.1 UNII
    P48P97V001
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ckd 516

    2. Ckd-516

    3. Ckd516

    4. N-(4-(3-(1h-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl)thiazol-2-yl)-2-amino-3-methylbutanamide

    2.3.2 Depositor-Supplied Synonyms

    1. Valecobulin

    2. 1188371-47-2

    3. Ckd-516

    4. P48p97v001

    5. (2s)-2-amino-3-methyl-n-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]butanamide

    6. Unii-p48p97v001

    7. Valecobulin [inn]

    8. Schembl1044849

    9. Chembl1270189

    10. Dtxsid20152252

    11. Ac-35663

    12. Hy-13598

    13. Cs-0007394

    14. Q27286132

    15. Butanamide, 2-amino-3-methyl-n-(4-(3-(1h-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl)-2-thiazolyl)-, (2s)-

    2.4 Create Date
    2009-11-02
    3 Chemical and Physical Properties
    Molecular Weight 536.6 g/mol
    Molecular Formula C26H28N6O5S
    XLogP33.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count10
    Exact Mass536.18418919 g/mol
    Monoisotopic Mass536.18418919 g/mol
    Topological Polar Surface Area172 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity794
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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