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    IMMU 130

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Labetuzumab-sn38, Unii-8e3hi6qq9j, Hmn14-sn38, Labetuzumab govitecan [usan], Immu 130, 8e3hi6qq9j
    Molecular Formula
    C75H102N12O24S
    Molecular Weight
    1587.7  g/mol
    InChI Key
    CBNAAKBWBABMBY-LQCKLLCCSA-N
    Labetuzumab Govitecan is an antibody-drug conjugate (ADC) containing labetuzumab, a mildly reduced, anti-CEACAM5 humanized monoclonal antibody, conjugated to the potent topoisomerase I inhibitor SN-38, with antineoplastic activity. The monoclonal antibody moiety of labetuzumab govitecan selectively binds to carcinoembryonic cell adhesion molecule 5 (CEACAM5), which is abundantly expressed on the surface of a majority of solid tumors. Upon internalization and proteolytic cleavage, SN-38, the active metabolite of irinotecan, inhibits the activity of topoisomerase I in the tumor cells, eventually inhibiting both DNA replication and transcription and leading to tumor cell apoptosis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-2-amino-3-[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-amino-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
    2.1.2 InChI
    InChI=1S/C75H102N12O24S/c1-3-54-55-36-53(88)15-16-60(55)82-67-56(54)42-86-62(67)37-58-57(70(86)94)44-109-73(98)75(58,4-2)111-74(99)110-43-49-9-13-51(14-10-49)80-69(93)61(6-5-17-76)81-65(90)46-108-45-64(89)78-18-20-100-22-24-102-26-28-104-30-32-106-34-35-107-33-31-105-29-27-103-25-23-101-21-19-85-41-52(83-84-85)39-79-68(92)50-11-7-48(8-12-50)40-87-66(91)38-63(71(87)95)112-47-59(77)72(96)97/h9-10,13-16,36-37,41,48,50,59,61,63,88H,3-8,11-12,17-35,38-40,42-47,76-77H2,1-2H3,(H,78,89)(H,79,92)(H,80,93)(H,81,90)(H,96,97)/t48?,50?,59-,61-,63?,75-/m0/s1
    2.1.3 InChI Key
    CBNAAKBWBABMBY-LQCKLLCCSA-N
    2.1.4 Canonical SMILES
    CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)OC(=O)OCC5=CC=C(C=C5)NC(=O)C(CCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN6C=C(N=N6)CNC(=O)C7CCC(CC7)CN8C(=O)CC(C8=O)SCC(C(=O)O)N)C2=NC9=C1C=C(C=C9)O
    2.1.5 Isomeric SMILES
    CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)OCC5=CC=C(C=C5)NC(=O)[C@H](CCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN6C=C(N=N6)CNC(=O)C7CCC(CC7)CN8C(=O)CC(C8=O)SC[C@@H](C(=O)O)N)C2=NC9=C1C=C(C=C9)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Anti-ceacam5-sn 38

    2. Immu-130

    2.2.2 Depositor-Supplied Synonyms

    1. Labetuzumab-sn38

    2. Unii-8e3hi6qq9j

    3. Hmn14-sn38

    4. Labetuzumab Govitecan [usan]

    5. Immu 130

    6. 8e3hi6qq9j

    7. 1469876-18-3

    8. Q27270244

    2.3 Create Date
    2015-04-18
    3 Chemical and Physical Properties
    Molecular Weight 1587.7 g/mol
    Molecular Formula C75H102N12O24S
    XLogP3-3.6
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count30
    Rotatable Bond Count53
    Exact Mass1586.68506334 g/mol
    Monoisotopic Mass1586.68506334 g/mol
    Topological Polar Surface Area498 Ų
    Heavy Atom Count112
    Formal Charge0
    Complexity3130
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1