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    Brilacidin

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 1224095-98-0, Brilacidin [usan], Pmx30063 free base, Pmx-30063 free base, Brilacidin (usan), I1679x069h
    Molecular Formula
    C40H50F6N14O6
    Molecular Weight
    936.9  g/mol
    InChI Key
    QPDYBCZNGUJZDK-DNQXCXABSA-N
    FDA UNII
    I1679X069H
    Brilacidin is a synthetic, nonpeptidic, small molecule mimetic of defensin, a type of host defense proteins/peptides (HDPs) or antimicrobial peptides (AMPs), with potential antibacterial and antiviral activities. Upon administration, brilacidin selectively destabilizes bacterial and viral membrane integrity, which leads to their proteolysis and degradation. HDPs are part of the innate immune response and act as the first line of defense against foreign pathogens. Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection has been shown to suppress defensins.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
    2.1.2 InChI
    InChI=1S/C40H50F6N14O6/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t23-,24-/m1/s1
    2.1.3 InChI Key
    QPDYBCZNGUJZDK-DNQXCXABSA-N
    2.1.4 Canonical SMILES
    C1CNCC1OC2=C(C=C(C=C2NC(=O)C3=CC(=NC=N3)C(=O)NC4=CC(=CC(=C4OC5CCNC5)NC(=O)CCCCN=C(N)N)C(F)(F)F)C(F)(F)F)NC(=O)CCCCN=C(N)N
    2.1.5 Isomeric SMILES
    C1CNC[C@@H]1OC2=C(C=C(C=C2NC(=O)C3=CC(=NC=N3)C(=O)NC4=CC(=CC(=C4O[C@@H]5CCNC5)NC(=O)CCCCN=C(N)N)C(F)(F)F)C(F)(F)F)NC(=O)CCCCN=C(N)N
    2.2 Other Identifiers
    2.2.1 UNII
    I1679X069H
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Brilacidin Tetrahydrochloride

    2. N4,n6-bis(3-((5-(carbamimidoylamino)pentanoyl)amino(-2-((3r)-pyrrolidin-3-yloxy)-5-(trifluoromethyl)phenyl)pyrimidine-4,6-dicarboxamide

    3. Pmx 30063

    4. Pmx-30063

    5. Pmx-30063 Free Base

    6. Pmx30063

    7. Pmx30063 Free Base

    2.3.2 Depositor-Supplied Synonyms

    1. 1224095-98-0

    2. Brilacidin [usan]

    3. Pmx30063 Free Base

    4. Pmx-30063 Free Base

    5. Brilacidin (usan)

    6. I1679x069h

    7. 4,6-pyrimidinedicarboxamide, N4,n6-bis(3-((5-((aminoiminomethyl)amino)-1-oxopentyl)amino)-2-((3r)-3-pyrrolidinyloxy)-5-(trifluoromethyl)phenyl)-

    8. N4,n6-bis(3-(5-guanidinopentanamido)-2-(((r)-pyrrolidin-3-yl)oxy)-5-(trifluoromethyl)phenyl)pyrimidine-4,6-dicarboxamide

    9. Brilacidin [usan:inn]

    10. Unii-i1679x069h

    11. Brilacidin [inn]

    12. Brilacidin [who-dd]

    13. Schembl2878543

    14. Chembl2219413

    15. Dtxsid90153594

    16. Glxc-25591

    17. Cs-6677

    18. Db12997

    19. Hy-19892

    20. D10414

    21. Q15408420

    22. 4-n,6-n-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3r)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

    23. N,n'-bis(3-((5-(carbamimidoylamino)pentanoyl)amino(-2-((3r)-pyrrolidin-3-yloxy)-5-(trifluoromethyl)phenyl)pyrimidine-4,6-dicarboxamide

    24. N,n'-bis(3-((5-(carbamimidoylamino)pentanoyl)amino)-2-((3r)-pyrrolidin-3-yloxy)-5-(trifluoromethyl)phenyl)pyrimidine-4,6-dicarboxamide

    2.4 Create Date
    2008-11-10
    3 Chemical and Physical Properties
    Molecular Weight 936.9 g/mol
    Molecular Formula C40H50F6N14O6
    XLogP30.3
    Hydrogen Bond Donor Count10
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count20
    Exact Mass936.39419434 g/mol
    Monoisotopic Mass936.39419434 g/mol
    Topological Polar Surface Area314 Ų
    Heavy Atom Count66
    Formal Charge0
    Complexity1560
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    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-Infective Agents

    Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)