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    Spicamycin Analog

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Spicamycin analog, Nsc650426, 151276-95-8, Krn5500, (2e,4e)-n-[2-[[(2r,3r,4r,5r,6s)-2-[(1s)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7h-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide, Nsc-650426
    Molecular Formula
    C28H43N7O7
    Molecular Weight
    589.7  g/mol
    InChI Key
    LQIPDFIUPOYMPR-AQASXUMVSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2E,4E)-N-[2-[[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide
    2.1.2 InChI
    InChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+
    2.1.3 InChI Key
    LQIPDFIUPOYMPR-AQASXUMVSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCCC=CC=CC(=O)NCC(=O)NC1C(C(C(OC1C(CO)O)NC2=NC=NC3=C2NC=N3)O)O
    2.1.5 Isomeric SMILES
    CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)NC1C(C(C(OC1C(CO)O)NC2=NC=NC3=C2NC=N3)O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 6-(4-deoxy-4-((2e,4e)-tetradecadienoylglycyl)amino-l-glycero-b-l-mannoheptopyranosyl)amino-9h-purine

    2. Krn 5500

    3. Krn-5500

    4. Krn5500

    2.2.2 Depositor-Supplied Synonyms

    1. Spicamycin Analog

    2. Nsc650426

    3. 151276-95-8

    4. Krn5500

    5. (2e,4e)-n-[2-[[(2r,3r,4r,5r,6s)-2-[(1s)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7h-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide

    6. Nsc-650426

    7. Schembl1650068

    8. Chembl1988585

    9. (2e,4e)-n-[2-[[(2r,3r,4r,5r,6s)-2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(7h-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide

    10. 4-deoxy-n-(7h-purin-6-yl)-4-(((2,4-tetradecadienoylamino)acetyl)amino)heptopyranosylamine

    11. (2e,4e)-n-[2-[[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(7h-purin-6-ylamino)tetrahydropyran-3-yl]amino]-2-oxo-ethyl]tetradeca-2,4-dienamide

    12. 6-[4-deoxy-4-(tetradeca-2(e), 4(e)-dienoylglycyl)amino-l-glycero-.beta.-l-manno-hepto-pyranosyl]amino-9h-purine

    2.3 Create Date
    2005-09-10
    3 Chemical and Physical Properties
    Molecular Weight 589.7 g/mol
    Molecular Formula C28H43N7O7
    XLogP32.7
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count17
    Exact Mass589.32239674 g/mol
    Monoisotopic Mass589.32239674 g/mol
    Topological Polar Surface Area215 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity880
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count6
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

    Protein Synthesis Inhibitors

    Compounds which inhibit the synthesis of proteins. They are usually ANTI-BACTERIAL AGENTS or toxins. Mechanism of the action of inhibition includes the interruption of peptide-chain elongation, the blocking the A site of ribosomes, the misreading of the genetic code or the prevention of the attachment of oligosaccharide side chains to glycoproteins. (See all compounds classified as Protein Synthesis Inhibitors.)