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    UBX1325

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Ubx1325, Schembl22236914, Hy-150069, Cs-0572519
    Molecular Formula
    C53H59ClF3N6O10PS3
    Molecular Weight
    1159.7  g/mol
    InChI Key
    FSZILRQCEAUYPL-VQJSHJPSSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C53H59ClF3N6O10PS3/c1-35(2)63-36(3)49(52(64)65)50(51(63)37-12-14-39(54)15-13-37)38-8-7-9-43(32-38)62-30-28-61(29-31-62)42-18-16-40(17-19-42)59-77(71,72)46-20-21-47(48(33-46)76(69,70)53(55,56)57)58-41(34-75-45-10-5-4-6-11-45)22-25-60-26-23-44(24-27-60)73-74(66,67)68/h4-21,32-33,35,41,44,58-59H,22-31,34H2,1-3H3,(H,64,65)(H2,66,67,68)/t41-/m1/s1
    2.1.3 InChI Key
    FSZILRQCEAUYPL-VQJSHJPSSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=C(N1C(C)C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)NC(CCN7CCC(CC7)OP(=O)(O)O)CSC8=CC=CC=C8)S(=O)(=O)C(F)(F)F)C(=O)O
    2.1.5 Isomeric SMILES
    CC1=C(C(=C(N1C(C)C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)N[C@H](CCN7CCC(CC7)OP(=O)(O)O)CSC8=CC=CC=C8)S(=O)(=O)C(F)(F)F)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Ubx1325

    2. Schembl22236914

    3. Hy-150069

    4. Cs-0572519

    2.3 Create Date
    2020-08-12
    3 Chemical and Physical Properties
    Molecular Weight 1159.7 g/mol
    Molecular Formula C53H59ClF3N6O10PS3
    XLogP37.6
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count19
    Rotatable Bond Count20
    Exact Mass1158.2833048 g/mol
    Monoisotopic Mass1158.2833048 g/mol
    Topological Polar Surface Area253 Ų
    Heavy Atom Count77
    Formal Charge0
    Complexity2160
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1