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    Nangibotide

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Dtxsid201336482, 2014384-91-7
    Molecular Formula
    C54H83N15O21S2
    Molecular Weight
    1342.5  g/mol
    InChI Key
    JLOOQDWHNKOITN-DAHMAOPXSA-N
    Nangibotide is a synthetic and inhibitory triggering receptor expressed on myeloid cells-1 (TREM-1) peptide, with potential anti-inflammatory and immunomodulatory activities. Upon administration, nangibotide binds to TREM-1 ligand and inhibits the binding of the TREM-1 ligand to TREM-1. This blocks the TREM-1-mediated amplification of innate immunity signaling, and prevents the production of pro-inflammatory mediators and inflammation. TREM-1, an immune-receptor expressed in neutrophils, mature monocytes, macrophages, natural killer (NK) cells and endothelial cells, is up-regulated following Toll-Like Receptors (TLR) or NOD-like receptors (NLR) signaling. It plays a key role in the amplification of inflammatory and innate immune responses.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C54H83N15O21S2/c1-25(2)19-29(55)47(83)65-32(9-13-38(56)71)50(86)66-33(10-14-39(57)72)51(87)67-34(12-16-43(77)78)52(88)69-36(21-44(79)80)53(89)61-26(3)46(82)59-22-40(73)62-31(11-15-42(75)76)49(85)68-35(20-27-5-7-28(70)8-6-27)48(84)60-23-41(74)63-37(24-91)54(90)64-30(45(58)81)17-18-92-4/h5-8,25-26,29-37,70,91H,9-24,55H2,1-4H3,(H2,56,71)(H2,57,72)(H2,58,81)(H,59,82)(H,60,84)(H,61,89)(H,62,73)(H,63,74)(H,64,90)(H,65,83)(H,66,86)(H,67,87)(H,68,85)(H,69,88)(H,75,76)(H,77,78)(H,79,80)/t26-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
    2.1.3 InChI Key
    JLOOQDWHNKOITN-DAHMAOPXSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CS)C(=O)NC(CCSC)C(=O)N)N
    2.1.5 Isomeric SMILES
    C[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Lissamine-rhodamine Dodecanoic Acid

    2. Lr-12

    3. Motrem

    2.2.2 Depositor-Supplied Synonyms

    1. Dtxsid201336482

    2. 2014384-91-7

    2.3 Create Date
    2022-10-11
    3 Chemical and Physical Properties
    Molecular Weight 1342.5 g/mol
    Molecular Formula C54H83N15O21S2
    XLogP3-8.3
    Hydrogen Bond Donor Count20
    Hydrogen Bond Acceptor Count24
    Rotatable Bond Count45
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area634
    Heavy Atom Count92
    Formal Charge0
    Complexity2630
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Inflammatory Agents

    Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory Agents.)

    4.2 Mechanism of Action

    Nangibotide targets the immunoreceptor TREM-1 (triggering receptor expressed on myeloid cells-1), and has been explored in treating inflammatory disorders like septic schock. Safety and pharmacokinetics studies have shown Nangibotide to be safe and well-tolerated in humans, while animal septic shock models have shown its ability to restore vascular function and improve survival. As of July 2020, Inotrem is recuriting patients to study Nangibotide's effects on patients with COVID-19 and systemic inflammation (NCT04429334).