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    2D Structure
    Also known as: 513t9qrh4d, Bbb-006, 400090-20-2, Unii-513t9qrh4d, Ac 100, D-00006
    Molecular Formula
    C107H160N30O42
    Molecular Weight
    2538.6  g/mol
    InChI Key
    PRFOXOFIVVOCCT-GRDAUCDVSA-N
    FDA UNII
    513T9QRH4D
    AC-100 is a novel synthetic peptide derived from an endogenous human protein produced by bone and dental cells (a fragment from matrix extracellular phosphoglycoprotein). It is being developed by Acologix, Inc.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanedioic acid
    2.1.2 InChI
    InChI=1S/C107H160N30O42/c1-6-51(4)86(135-99(171)67(43-83(155)156)128-96(168)63(39-75(111)143)127-97(169)65(41-81(151)152)121-78(146)46-116-87(159)55(23-15-33-115-107(113)114)122-92(164)58(28-31-79(147)148)124-91(163)57(26-29-73(109)141)125-93(165)60(36-50(2)3)126-98(170)66(42-82(153)154)131-102(174)85(112)52(5)140)103(175)134-70(49-139)105(177)137-35-17-25-72(137)101(173)130-62(38-54-20-11-8-12-21-54)95(167)133-69(48-138)89(161)118-47-77(145)120-64(40-80(149)150)88(160)117-45-76(144)119-59(27-30-74(110)142)104(176)136-34-16-24-71(136)100(172)129-61(37-53-18-9-7-10-19-53)94(166)123-56(22-13-14-32-108)90(162)132-68(106(178)179)44-84(157)158/h7-12,18-21,50-52,55-72,85-86,138-140H,6,13-17,22-49,108,112H2,1-5H3,(H2,109,141)(H2,110,142)(H2,111,143)(H,116,159)(H,117,160)(H,118,161)(H,119,144)(H,120,145)(H,121,146)(H,122,164)(H,123,166)(H,124,163)(H,125,165)(H,126,170)(H,127,169)(H,128,168)(H,129,172)(H,130,173)(H,131,174)(H,132,162)(H,133,167)(H,134,175)(H,135,171)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,178,179)(H4,113,114,115)/t51-,52?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,85-,86-/m0/s1
    2.1.3 InChI Key
    PRFOXOFIVVOCCT-GRDAUCDVSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    513T9QRH4D
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 513t9qrh4d

    2. Bbb-006

    3. 400090-20-2

    4. Unii-513t9qrh4d

    5. Ac 100

    6. D-00006

    7. L-aspartic Acid, L-threonyl-l-.alpha.-aspartyl-l-leucyl-l-glutaminyl-l-.alpha.-glutamyl-l-arginylglycyl-l-.alpha.-aspartyl-l-asparaginyl-l-.alpha.-aspartyl-l-isoleucyl-l-seryl-l-prolyl-l-phenylalanyl-l-serylglycyl-l-.alpha.-aspartylglycyl-l-glutaminyl-l-prolyl-l-phenylalanyl-l-lysyl-

    8. L-aspartic Acid, L-threonyl-l-alpha-aspartyl-l-leucyl-l-glutaminyl-l-alpha-glutamyl-l-arginylglycyl-l-alpha-aspartyl-l-asparaginyl-l-alpha-aspartyl-l-isoleucyl-l-seryl-l-prolyl-l-phenylalanyl-l-serylglycyl-l-alpha-aspartylglycyl-l-glutaminyl-l-prolyl-l-phenylalanyl-l-lysyl-

    9. (2s)-2-(((2s)-6-amino-2-(((2s)-2-(((2s)-1-((2s)-5-amino-2-((2-(((2s)-2-((2-(((2s)-2-(((2s)-2-(((2s)-1-((2s)-2-(((2s,3s)-2-(((2s)-2-(((2s)-4-amino-2-(((2s)-2-((2-(((2s)-2-(((2s)-2-(((2s)-5-amino-2-(((2s)-2-(((2s)-2-(((2s)-2-amino-3-hydroxy-butanoyl)amino)-4-hydroxy-4-oxo-butanoyl)amino)-4-methyl-pentanoyl)amino)-5-oxo-pentanoyl)amino)-5-hydroxy-5-oxo-pentanoyl)amino)-5-guanidino-pentanoyl)amino)acetyl)amino)-4-hydroxy-4-oxo-butanoyl)amino)-4-oxo-butanoyl)amino)-4-hydroxy-4-oxo-butanoyl)amino)-3-methyl-pentanoyl)amino)-3-hydroxy-propanoyl)pyrrolidine-2-carbonyl)amino)-3-phenyl-propanoyl)amino)-3-hydroxy-propanoyl)amino)acetyl)amino)-4-hydroxy-4-oxo-butanoyl)amino)acetyl)amino)-5-oxo-pentanoyl)pyrrolidine-2-carbonyl)amino)-3-phenyl-propanoyl)amino)hexanoyl)amino)butanedioic Acid

    10. Ac-100

    11. Dtn

    12. Da-52435

    2.4 Create Date
    2020-01-16
    3 Chemical and Physical Properties
    Molecular Weight 2538.6 g/mol
    Molecular Formula C107H160N30O42
    XLogP3-18.1
    Hydrogen Bond Donor Count38
    Hydrogen Bond Acceptor Count45
    Rotatable Bond Count84
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area1190
    Heavy Atom Count179
    Formal Charge0
    Complexity5900
    Isotope Atom Count0
    Defined Atom Stereocenter Count21
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in periodontal disease.

    5 Pharmacology and Biochemistry
    5.1 Mechanism of Action

    In several preclinical models, AC-100 has demonstrated potent and selective dental tissue and bone formation activity, however the exact mechanism is not known. One study (PMID:15153459) showed that AC-100 enhances dental pulp stem cell (DPSC) proliferation by down-regulating P16, accompanied by up-regulation of ubiquitin protein ligase E3A and human ubiquitin-related protein SUMO-1. Enhanced cell proliferation required intact RGD and SGDG motifs in the peptide. This study shows that AC-100 can promote DPSC proliferation, with a potential role in pulp repair.