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    Motixafortide

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    FINISHED DOSAGE FORMULATIONS

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    2D Structure
    Also known as: Bl-8040, 4f-benzoyl-tn14003, Motixafortide [usan], Tf14016, Bkt140, Bkt 140
    Molecular Formula
    C97H144FN33O19S2
    Molecular Weight
    2159.5  g/mol
    InChI Key
    JJVZSYKFCOBILL-MKMRYRNGSA-N
    FDA UNII
    DA9G065962
    Motixafortide is an orally bioavailable inhibitor of CXC Chemokine Receptor 4 (CXCR4) with potential antineoplastic activity. CXCR4 antagonist BL-8040 selectively binds to the chemokine receptor CXCR4, preventing the binding of stromal derived factor 1 (SDF-1 or CXCL12) to the CXCR4 receptor and subsequent receptor activation, which may result in decreased tumor cell proliferation and migration. In addition, inhibition of CXCR4 may induce mobilization of hematopoietic cells from the bone marrow into blood. The G protein-coupled receptor CXCR4 plays an important role in chemotaxis and angiogenesis and is upregulated in several tumor cell types; SDF-1/CXCR4 interaction induces retention of hematopoietic cells in the bone marrow.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide
    2.1.2 InChI
    InChI=1S/C97H144FN33O19S2/c98-60-33-31-58(32-34-60)78(135)119-65(19-8-42-113-93(104)105)79(136)121-68(21-10-44-115-95(108)109)83(140)126-73(51-56-25-30-57-14-1-2-15-59(57)48-56)87(144)130-75-53-152-151-52-74(88(145)118-63(77(101)134)18-7-41-112-92(102)103)129-84(141)69(23-12-46-117-97(111)150)122-81(138)66(20-9-43-114-94(106)107)124-86(143)72(50-55-28-37-62(133)38-29-55)128-90(147)76-24-13-47-131(76)91(148)70(17-4-6-40-100)125-82(139)64(16-3-5-39-99)120-80(137)67(22-11-45-116-96(110)149)123-85(142)71(127-89(75)146)49-54-26-35-61(132)36-27-54/h1-2,14-15,25-38,48,63-76,132-133H,3-13,16-24,39-47,49-53,99-100H2,(H2,101,134)(H,118,145)(H,119,135)(H,120,137)(H,121,136)(H,122,138)(H,123,142)(H,124,143)(H,125,139)(H,126,140)(H,127,146)(H,128,147)(H,129,141)(H,130,144)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H3,110,116,149)(H3,111,117,150)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1
    2.1.3 InChI Key
    JJVZSYKFCOBILL-MKMRYRNGSA-N
    2.1.4 Canonical SMILES
    C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C6=CC=C(C=C6)F)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O
    2.1.5 Isomeric SMILES
    C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C6=CC=C(C=C6)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O
    2.2 Other Identifiers
    2.2.1 UNII
    DA9G065962
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Bl-8040

    2. 4f-benzoyl-tn14003

    3. Motixafortide [usan]

    4. Tf14016

    5. Bkt140

    6. Bkt 140

    7. Bkt-140

    8. 664334-36-5

    9. Da9g065962

    10. Tf 14016

    11. Tf-14016

    12. Motixafortida

    13. Motixafortidum

    14. Motixafortide [inn]

    15. Motixafortide [who-dd]

    16. Unii-da9g065962

    17. Gtpl10679

    18. Chebi:145536

    19. 4f-benzoyl-tn-14003

    20. Bl8040

    21. Who 10935

    22. Bl 8040

    23. Db14939

    24. Q27276305

    25. L-argininamide, N2-(4-fluorobenzoyl)-l-arginyl-l-arginyl-3-(2-naphthalenyl)-l-alanyl-l-cysteinyl-l-tyrosyl-n5-(aminocarbonyl)-l-ornithyl-l-lysyl-d-lysyl-l-prolyl-l-tyrosyl-l-arginyl-n5-(aminocarbonyl)-l-ornithyl-l-cysteinyl-, Cyclic (4->13)-disulfide

    26. N-(4-fluoro-benzoyl)-l-arginyl-l-arginyl-(l-3-(naphthyl)alanyl)-l-cysteinyl-l-tyrosyl-l-citrullinyl-l-lysyl-d-lysyl-l-prolyl-l-tyrosyl-l-arginyl-l-citrullinyl-l-cysteinyl-l-arginine Amide,cyclic (4-13)-disulfide

    27. S3.4,s3.13-cyclo(n.alpha.-(4-fluorobenzoyl)-l-arginyl-l-arginyl-3-(naphthalen-2-yl)-l-alanyl-l-cysteinyl-l-tyrosyl-n5-carbamoyl-l-ornithyl-l-lysyl-d-lysyl-l-prolyl-l-tyrosyl-larginyl-n5-carbamoyl-l-ornithyl-l-cysteinyl-l-argininamide)

    2.4 Create Date
    2015-09-16
    3 Chemical and Physical Properties
    Molecular Weight 2159.5 g/mol
    Molecular Formula C97H144FN33O19S2
    XLogP3-2.9
    Hydrogen Bond Donor Count34
    Hydrogen Bond Acceptor Count28
    Rotatable Bond Count53
    Exact Mass2159.0775248 g/mol
    Monoisotopic Mass2158.0741700 g/mol
    Topological Polar Surface Area943 Ų
    Heavy Atom Count152
    Formal Charge0
    Complexity4500
    Isotope Atom Count0
    Defined Atom Stereocenter Count14
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1