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    Technical details about Natalizumab, learn more about the structure, uses, toxicity, action, side effects and more

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    Natalizumab

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    2D Structure
    1. Also known as: 106128-89-6, Chembl106124, (5s,8s,14s,17s,20s)-14,17-dibenzyl-5-carbamoyl-20-(carboxymethyl)-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic acid, Succinyl-6-asp-8-me-phe-substance p (6-11), Substance p (6-11), succinyl-asp(6)-me-phe(8)-, Substance p (6-11), succinyl-aspartyl(6)-methylphenylalanine(8)-
    Molecular Formula
    C40H55N7O11S
    Molecular Weight
    842.0  g/mol
    InChI Key
    HMHYXLVEFVGOPM-QKUYTOGTSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
    2.1.2 InChI
    InChI=1S/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)/t27-,28-,29-,30-,31-/m0/s1
    2.1.3 InChI Key
    HMHYXLVEFVGOPM-QKUYTOGTSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O
    2.1.5 Isomeric SMILES
    CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Substance P (6-11), Succinyl-asp(6)-me-phe(8)-

    2. Substance P (6-11), Succinyl-aspartyl(6)-methylphenylalanine(8)-

    3. Succinyl-6-asp-8-me-phe-substance P (6-11)

    2.2.2 Depositor-Supplied Synonyms

    1. 106128-89-6

    2. Chembl106124

    3. (5s,8s,14s,17s,20s)-14,17-dibenzyl-5-carbamoyl-20-(carboxymethyl)-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic Acid

    4. Succinyl-6-asp-8-me-phe-substance P (6-11)

    5. Substance P (6-11), Succinyl-asp(6)-me-phe(8)-

    6. Substance P (6-11), Succinyl-aspartyl(6)-methylphenylalanine(8)-

    7. Gtpl2127

    8. Schembl5238634

    9. Dtxsid80909926

    10. Suc[asp6,mephe3]sp(6-11)

    11. Hy-p0187

    12. Suc[asp6,mephe3]sp(6-11))

    13. Bdbm50052524

    14. Mfcd00076799

    15. Zinc95615286

    16. Cs-8091

    17. (3s)-4-[[(2s)-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[(4-hydroxy-4-oxobutanoyl)amino]-4-oxobutanoic Acid

    18. 4-10-neuromedin B (swine Spinal Cord), N-(3-carboxy-1-oxopropyl)-6-(n-methyl-l-phenylalanine)-7-de-l-valine-

    19. L-methioninamide, N-(3-carboxy-1-oxopropyl)-l-alpha-aspartyl-l-phenylalanyl-n-methyl-l-phenylalanylglycyl-l-leucyl-

    20. N-(3-carboxy-1-oxopropyl)-6-(n-methyl-l-phenylalanine)-7-de-l-valine-4-10-neuromedin B (swine Spinal Cord)

    21. B6580

    22. A16945

    23. Succinyl-(asp6,n-me-phe8)-substance P (6-11)

    24. J-001543

    25. Q27088780

    26. (3s)-4-[[(2s)-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic Acid

    27. (s)-n-((s)-1-{[(s)-1-({[(s)-1-((s)-1-carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-phenyl-ethyl]-methyl-carbamoyl}-2-phenyl-ethyl)-3-(3-carboxy-propionylamino)-succinamic Acid

    28. 4-({14-benzyl-7,10,13-trihydroxy-5-[hydroxy(imino)methyl]-15-methyl-8-(2-methylpropyl)-16-oxo-18-phenyl-2-thia-6,9,12,15-tetraazaoctadeca-6,9,12-trien-17-yl}imino)-3-[(3-carboxy-1-hydroxypropylidene)amino]-4-hydroxybutanoic Acid

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 842.0 g/mol
    Molecular Formula C40H55N7O11S
    XLogP31.1
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count26
    Exact Mass841.36802677 g/mol
    Monoisotopic Mass841.36802677 g/mol
    Topological Polar Surface Area309 Ų
    Heavy Atom Count59
    Formal Charge0
    Complexity1450
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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