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    Mocravimod

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Mocravimod, Krp-203 free base, 509092-16-4, X71gcj0hli, 2-amino-2-(4-((3-(benzyloxy)phenyl)thio)-2-chlorophenethyl)propane-1,3-diol, 1,3-propanediol, 2-amino-2-(2-(2-chloro-4-((3-(phenylmethoxy)phenyl)thio)phenyl)ethyl)-
    Molecular Formula
    C24H26ClNO3S
    Molecular Weight
    444.0  g/mol
    InChI Key
    IINUNQPYJGJCJI-UHFFFAOYSA-N
    FDA UNII
    X71GCJ0HLI
    Mocravimod is a sphingosine 1-phosphate (S1P) receptor agonist, with potential immunosuppressive activity. Upon administration of mocravimod, this agent binds to S1P receptors on lymphocytes, which prevents binding of serum S1P to S1P receptors and leads to S1P receptor internalization. This reduces the number of circulating blood leukocytes and accelerates lymphocyte homing into peripheral lymph nodes, thereby preventing their infiltration into peripheral inflammatory sites. This agent also decreases the production of inflammatory cytokines by lymphocytes, such as interferon gamma (IFN-g), interleukin-12 (IL-12), and tumor necrosis factor (TNF).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-amino-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propane-1,3-diol
    2.1.2 InChI
    InChI=1S/C24H26ClNO3S/c25-23-14-22(10-9-19(23)11-12-24(26,16-27)17-28)30-21-8-4-7-20(13-21)29-15-18-5-2-1-3-6-18/h1-10,13-14,27-28H,11-12,15-17,26H2
    2.1.3 InChI Key
    IINUNQPYJGJCJI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)COC2=CC(=CC=C2)SC3=CC(=C(C=C3)CCC(CO)(CO)N)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    X71GCJ0HLI
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Mocravimod

    2. Krp-203 Free Base

    3. 509092-16-4

    4. X71gcj0hli

    5. 2-amino-2-(4-((3-(benzyloxy)phenyl)thio)-2-chlorophenethyl)propane-1,3-diol

    6. 1,3-propanediol, 2-amino-2-(2-(2-chloro-4-((3-(phenylmethoxy)phenyl)thio)phenyl)ethyl)-

    7. Unii-x71gcj0hli

    8. Mocravimod [inn]

    9. Mocravimod [who-dd]

    10. Schembl641641

    11. Gtpl9727

    12. Krp203

    13. Chembl2137148

    14. Dtxsid30965173

    15. Zinc6744940

    16. Compound 2 [pmid: 23124563]

    17. Ncgc00250388-01

    18. Q27293620

    19. 2-amino-2-[2-(4-{[3-(benzyloxy)phenyl]sulfanyl}-2-chlorophenyl)ethyl]propane-1,3-diol

    20. 2-amino-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propane-1,3-diol

    21. 2-amino-2-[2-[4-(3-benzyloxyphenylthio)-2-chlorophenyl]ethyl]-1,3-propanediol

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 444.0 g/mol
    Molecular Formula C24H26ClNO3S
    XLogP34.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count10
    Exact Mass443.1321926 g/mol
    Monoisotopic Mass443.1321926 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity487
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1