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    RV001

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Onilcamotide [inn], Unii-uqe6kp7t0d, Uqe6kp7t0d, Rhoc peptide vaccine rv001v, Rv001, Rv-001
    Molecular Formula
    C96H177N39O24S
    Molecular Weight
    2293.7  g/mol
    InChI Key
    BSLDVUIBJUKAAR-GXARRZNISA-N
    Onilcamotide is a cancer vaccine composed of an immunogenic peptide derived from the Ras homolog family member C (RhoC; Rho-related GTP-binding protein RhoC) that is emulsified in the immunoadjuvant montanide ISA-51, with potential immunomodulating and antineoplastic activities. Upon subcutaneous administration, onilcamotide may stimulate the host immune system to mount a humoral and cytotoxic T-lymphocyte (CTL) response against tumor cells expressing RhoC, which results in tumor cell lysis. RhoC, a tumor-associated antigen (TAA) that is overexpressed in a variety of tumor cell types, is associated with increased metastatic potential.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
    2.1.2 InChI
    InChI=1S/C96H177N39O24S/c1-12-50(8)72(88(155)131-64(91(158)159)42-48(4)5)133-86(153)66-30-22-40-135(66)90(157)65(46-160)121-70(140)45-118-76(143)54(25-17-35-112-92(102)103)122-79(146)58(27-19-37-114-94(106)107)125-80(147)59(28-20-38-115-95(108)109)124-78(145)55(23-13-15-33-97)126-85(152)63(43-68(101)138)130-82(149)56(24-14-16-34-98)123-81(148)60(29-21-39-116-96(110)111)128-87(154)71(49(6)7)132-83(150)61(31-32-67(100)137)127-84(151)62(41-47(2)3)120-69(139)44-117-75(142)52(10)119-77(144)57(26-18-36-113-93(104)105)129-89(156)73(53(11)136)134-74(141)51(9)99/h47-66,71-73,136,160H,12-46,97-99H2,1-11H3,(H2,100,137)(H2,101,138)(H,117,142)(H,118,143)(H,119,144)(H,120,139)(H,121,140)(H,122,146)(H,123,148)(H,124,145)(H,125,147)(H,126,152)(H,127,151)(H,128,154)(H,129,156)(H,130,149)(H,131,155)(H,132,150)(H,133,153)(H,134,141)(H,158,159)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)/t50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-/m0/s1
    2.1.3 InChI Key
    BSLDVUIBJUKAAR-GXARRZNISA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(C)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. R 1507

    2. R-1507

    3. R-1507 Monoclonal Antibody

    4. R1507

    5. Ro-4858696

    6. Ro-4858696-000

    7. Ro-4858696000

    8. Ro4858696

    9. Ro4858696-000

    10. Rv-001

    11. Rv001

    12. Tepezza

    13. Teprotumumab

    14. Teprotumumab-trbw

    2.2.2 Depositor-Supplied Synonyms

    1. Onilcamotide [inn]

    2. Unii-uqe6kp7t0d

    3. Uqe6kp7t0d

    4. Rhoc Peptide Vaccine Rv001v

    5. Rv001

    6. Rv-001

    7. Ala-thr-arg-ala-gly-leu-gln-val-arg-lys-asn-lys-arg-arg-arg-gly-cys-pro-ile-leu

    8. 1164096-85-8

    9. L-alanyl-l-threonyl-l-arginyl-l-alanylglycyl-l-leucyl-l-glutaminyl-l-valyl-l-arginyl-l-lysyl-l-asparaginyl-l-lysyl-l-arginyl-l-arginyl-l-arginylglycyl-l-cysteinyl-l-prolyl-l-isoleucyl-l-leucine

    10. L-leucine, L-alanyl-l-threonyl-l-arginyl-l-alanylglycyl-l-leucyl-l-glutaminyl-l-valyl-l-arginyl-l-lysyl-l-asparaginyl-l-lysyl-l-arginyl-l-arginyl-l-arginylglycyl-l-cysteinyl-l-prolyl-l-isoleucyl-

    2.3 Create Date
    2021-02-25
    3 Chemical and Physical Properties
    Molecular Weight 2293.7 g/mol
    Molecular Formula C96H177N39O24S
    XLogP3-11.3
    Hydrogen Bond Donor Count41
    Hydrogen Bond Acceptor Count33
    Rotatable Bond Count85
    Exact Mass2293.3582937 g/mol
    Monoisotopic Mass2292.3549388 g/mol
    Topological Polar Surface Area1080 Ų
    Heavy Atom Count160
    Formal Charge0
    Complexity4890
    Isotope Atom Count0
    Defined Atom Stereocenter Count20
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1