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    Forigerimod

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    DIGITAL CONTENT

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    2D Structure
    Also known as: P140 peptide, Unii-1jrb6ukg4q, Forigerimod [usan:inn], 1jrb6ukg4q, Spliceosomal peptide p140, Cep 33457
    Molecular Formula
    C117H181N34O32PS
    Molecular Weight
    2638.9  g/mol
    InChI Key
    LSLBZWAEEUGETG-GGVFYUGVSA-N
    Forigerimod is under investigation for the treatment of Lupus Erythematosus, Systemic.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S,5S)-5-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-8-carbamimidamido-3,4-dioxo-2-(phosphonoamino)octoxy]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C117H181N34O32PS/c1-9-64(5)94(148-99(163)75(120)24-18-47-128-115(121)122)112(176)144-85(56-71-57-127-62-132-71)106(170)139-80(44-51-185-8)103(167)147-93(63(3)4)110(174)143-83(54-69-32-38-73(154)39-33-69)105(169)146-87(60-152)108(172)138-78(25-14-16-45-118)101(165)137-76(27-19-48-129-116(123)124)96(160)97(161)88(150-184(180,181)182)61-183-133-59-91(157)135-81(26-15-17-46-119)113(177)151-50-21-29-89(151)109(173)140-77(28-20-49-130-117(125)126)100(164)131-58-90(156)136-82(53-68-30-36-72(153)37-31-68)104(168)134-66(7)98(162)142-84(52-67-22-12-11-13-23-67)107(171)149-95(65(6)10-2)111(175)141-79(42-43-92(158)159)102(166)145-86(114(178)179)55-70-34-40-74(155)41-35-70/h11-13,22-23,30-41,57,62-66,75-89,93-95,133,152-155H,9-10,14-21,24-29,42-56,58-61,118-120H2,1-8H3,(H,127,132)(H,131,164)(H,134,168)(H,135,157)(H,136,156)(H,137,165)(H,138,172)(H,139,170)(H,140,173)(H,141,175)(H,142,162)(H,143,174)(H,144,176)(H,145,166)(H,146,169)(H,147,167)(H,148,163)(H,149,171)(H,158,159)(H,178,179)(H4,121,122,128)(H4,123,124,129)(H4,125,126,130)(H3,150,180,181,182)/t64-,65-,66-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,93-,94-,95-/m0/s1
    2.1.3 InChI Key
    LSLBZWAEEUGETG-GGVFYUGVSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)C(=O)C(CONCC(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(C)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)O)NP(=O)(O)O)NC(=O)C(CCCNC(=N)N)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C(=O)[C@H](CONCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O)NP(=O)(O)O)NC(=O)[C@H](CCCNC(=N)N)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Ipp-201101

    2. Lupuzor

    3. P140 Peptide

    4. Spliceosomal Peptide P140

    2.2.2 Depositor-Supplied Synonyms

    1. P140 Peptide

    2. Unii-1jrb6ukg4q

    3. Forigerimod [usan:inn]

    4. 1jrb6ukg4q

    5. Spliceosomal Peptide P140

    6. Cep 33457

    7. L-tyrosine, L-arginyl-l-isoleucyl-l-histidyl-l-methionyl-l-valyl-l-tyrosyl-l-seryl-l-lysyl-l- Arginyl-o-phosphono-l-serylglycyl-l-lysyl-l-prolyl-l-arginylglycyl-l-tyrosyl-l-alanyl-l- Phenylalanyl-l-isoleucyl-l-alpha-glutamyl-

    8. O(sup 3,140)-phosphono(human U1 Small Nuclear Ribonucleoprotein 70 Kda (snrnp70))-(131- 151)-peptide

    2.3 Create Date
    2012-03-21
    3 Chemical and Physical Properties
    Molecular Weight 2638.9 g/mol
    Molecular Formula C117H181N34O32PS
    XLogP3-10.4
    Hydrogen Bond Donor Count40
    Hydrogen Bond Acceptor Count42
    Rotatable Bond Count90
    Exact Mass2638.3073027 g/mol
    Monoisotopic Mass2637.3039479 g/mol
    Topological Polar Surface Area1110 Ų
    Heavy Atom Count185
    Formal Charge0
    Complexity5690
    Isotope Atom Count0
    Defined Atom Stereocenter Count21
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1