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    Reltecimod

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 1447799-33-8, Reltecimod [inn], Reltecimod [usan], Ab103, U00j02uy29, (5s,8s,11s,14s,17s,20s,23r)-5-((s)-1-((s)-2-((r)-2-aminopropanamido)-3-hydroxypropanoyl)pyrrolidine-2-carboxamido)-20-(carboxymethyl)-17-(4-hydroxybenzyl)-8-isobutyl-11-isopropyl-14,23-dimethyl-6,9,12,15,18,21-hexaoxo-2-thia-7,10,13,16,19,22-hexaazatetracosan-24-oic acid
    Molecular Formula
    C46H72N10O15S
    Molecular Weight
    1037.2  g/mol
    InChI Key
    VRNHFZYMPDKTBS-WYUJEMNCSA-N
    FDA UNII
    U00J02UY29
    Reltecimod is under investigation in clinical trial NCT02469857 (Phase III Efficacy and Safety Study of AB103 in the Treatment of Patients With Necrotizing Soft Tissue Infections).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
    2.1.2 InChI
    InChI=1S/C46H72N10O15S/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71)/t24-,25+,26-,29+,30+,31+,32+,33+,34+,36+/m1/s1
    2.1.3 InChI Key
    VRNHFZYMPDKTBS-WYUJEMNCSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O)NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(C)N
    2.1.5 Isomeric SMILES
    C[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)O)N
    2.2 Other Identifiers
    2.2.1 UNII
    U00J02UY29
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ab103

    2. Ab103 Peptide

    3. P2ta Peptide

    4. Spmlvayd

    2.3.2 Depositor-Supplied Synonyms

    1. 1447799-33-8

    2. Reltecimod [inn]

    3. Reltecimod [usan]

    4. Ab103

    5. U00j02uy29

    6. (5s,8s,11s,14s,17s,20s,23r)-5-((s)-1-((s)-2-((r)-2-aminopropanamido)-3-hydroxypropanoyl)pyrrolidine-2-carboxamido)-20-(carboxymethyl)-17-(4-hydroxybenzyl)-8-isobutyl-11-isopropyl-14,23-dimethyl-6,9,12,15,18,21-hexaoxo-2-thia-7,10,13,16,19,22-hexaazatetracosan-24-oic Acid

    7. Reltecimod (usan/inn)

    8. Reltecimod [usan:inn]

    9. Unii-u00j02uy29

    10. Chembl3989950

    11. Hy-p1698

    12. Cs-0090321

    13. D11281

    14. Q27290502

    15. D-alanyl(human T-cell-specific Surface Glycoprotein Cd28-(8-15)-peptidyl)-d-alanine

    16. D-alanine, D-alanyl-l-seryl-l-prolyl-l-methionyl-l-leucyl-l-valyl-l-alanyl-l-tyrosyl-l-.alpha.-aspartyl-

    17. D-alanine, D-alanyl-l-seryl-l-prolyl-l-methionyl-l-leucyl-l-valyl-l-alanyl-l-tyrosyl-l-alpha-aspartyl-

    18. D-alanyl-(t-cell-specific Surface Glycoprotein Cd28-(8-15)- Peptide)-d-alanine:d-alanyl-l-seryl-l-prolyl-l-methionyl-l-leucyl-l-valyl-l-alanyl-l-tyrosyl-l-.alpha.-aspartyl-d-alanine Immunomodulator

    19. D-alanyl-(t-cell-specific Surface Glycoprotein Cd28-(8-15)- Peptide)-d-alanine:d-alanyl-l-seryl-l-prolyl-l-methionyl-l-leucyl-l-valyl-l-alanyl-l-tyrosyl-l-alpha-aspartyl-d-alanine Immunomodulator

    20. D-alanyl-l-seryl-l-prolyl-l-methionyl-l-leucyl-l-valyl-l-alanyl-l-tyrosyl-l-aspartyl-d-alanine

    2.4 Create Date
    2013-08-12
    3 Chemical and Physical Properties
    Molecular Weight 1037.2 g/mol
    Molecular Formula C46H72N10O15S
    XLogP3-2.7
    Hydrogen Bond Donor Count13
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count29
    Exact Mass1036.48993280 g/mol
    Monoisotopic Mass1036.48993280 g/mol
    Topological Polar Surface Area420 Ų
    Heavy Atom Count72
    Formal Charge0
    Complexity1920
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1