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    Nafithromycin

    ACTIVE PHARMA INGREDIENTS

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    PharmaCompass
    $ API Ref.Price (USD/KG) : 1,340Xls

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    2D Structure
    Also known as: Nafithromycin [inn], 75f74y2r70, 1691240-78-4, Wck 4873, Chembl4297519, Unii-75f74y2r70
    Molecular Formula
    C42H62N6O11S
    Molecular Weight
    859.0  g/mol
    InChI Key
    RLFCSBSRGRJFRO-QAOQTAGDSA-N
    FDA UNII
    75F74Y2R70
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,2R,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(1S)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
    2.1.2 InChI
    InChI=1S/C42H62N6O11S/c1-13-28-42(9)30(29(39(53)58-42)35(43)47-59-25(7)36-45-46-37(60-36)26-16-14-15-17-44-26)22(4)31(49)20(2)19-41(8,54-12)34(23(5)32(50)24(6)38(52)56-28)57-40-33(51)27(48(10)11)18-21(3)55-40/h14-17,20-25,27-30,33-34,40,51H,13,18-19H2,1-12H3,(H2,43,47)/t20-,21-,22-,23+,24-,25+,27+,28-,29-,30+,33-,34-,40+,41-,42-/m1/s1
    2.1.3 InChI Key
    RLFCSBSRGRJFRO-QAOQTAGDSA-N
    2.1.4 Canonical SMILES
    CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)C(C(=O)O2)C(=NOC(C)C4=NN=C(S4)C5=CC=CC=N5)N)C
    2.1.5 Isomeric SMILES
    CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)[C@@H](C(=O)O2)/C(=N/O[C@@H](C)C4=NN=C(S4)C5=CC=CC=N5)/N)C
    2.2 Other Identifiers
    2.2.1 UNII
    75F74Y2R70
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Wck 4873

    2.3.2 Depositor-Supplied Synonyms

    1. Nafithromycin [inn]

    2. 75f74y2r70

    3. 1691240-78-4

    4. Wck 4873

    5. Chembl4297519

    6. Unii-75f74y2r70

    7. (3r,31z,3as,4r,6r,8r,9r,10r,12r,15r,15as)-15-ethyl-8-methoxy-4,6,8,10,12,15a-hexamethyl-2,5,11,13-tetraoxo-n'-((1s)-1-(5-(pyridin-2-yl)-1,3,4-thiadiazol-2-yl)ethoxy)-9-((3,4,6-trideoxy-3-(dimethylamino)-.beta.-d-xylohexopyranosyl)oxy)tetradecahydro-2h-furo(2,3-c)oxacyclotetradecine-3-carboximidamide

    8. (3r,31z,3as,4r,6r,8r,9r,10r,12r,15r,15as)-15-ethyl-8-methoxy-4,6,8,10,12,15a-hexamethyl-2,5,11,13-tetraoxo-n'-((1s)-1-(5-(pyridin-2-yl)-1,3,4-thiadiazol-2-yl)ethoxy)-9-((3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylohexopyranosyl)oxy)tetradecahydro-2

    9. 2h-furo(2,3-c)oxacyclotetradecin-3-carboximidamide, 15-ethyltetradecahydro-8-methoxy-4,6,8,10,12,15a-hexamethyl-2,5,11,13-tetraoxo-n'-((1s)-1-(5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl)ethoxy)-9-((3,4,6-trideoxy-3-(dimethylamino)-.beta.-d-xylo-hexopyranosyl)oxy)-, (c(z),3r,3as,4r,6r,8r,9r,10r,12r,15r,15as)-

    10. 2h-furo(2,3-c)oxacyclotetradecin-3-carboximidamide, 15-ethyltetradecahydro-8-methoxy-4,6,8,10,12,15a-hexamethyl-2,5,11,13-tetraoxo-n'-((1s)-1-(5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl)ethoxy)-9-((3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyrano

    2.4 Create Date
    2016-02-16
    3 Chemical and Physical Properties
    Molecular Weight 859.0 g/mol
    Molecular Formula C42H62N6O11S
    XLogP34.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count10
    Exact Mass858.41972799 g/mol
    Monoisotopic Mass858.41972799 g/mol
    Topological Polar Surface Area252 Ų
    Heavy Atom Count60
    Formal Charge0
    Complexity1580
    Isotope Atom Count0
    Defined Atom Stereocenter Count15
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Bacterial Agents

    Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial 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.)