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    Qw68W3J66U

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Melanotan-1, 4-nle-7-phe-alpha-msh, Cuv1647, 75921-69-6, Cuv 1647, Cuv-1647
    Molecular Formula
    C78H111N21O19
    Molecular Weight
    1646.8  g/mol
    InChI Key
    UAHFGYDRQSXQEB-LEBBXHLNSA-N
    FDA UNII
    QW68W3J66U
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
    2.1.3 InChI Key
    UAHFGYDRQSXQEB-LEBBXHLNSA-N
    2.1.4 Canonical SMILES
    CCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)C
    2.1.5 Isomeric SMILES
    CCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N5CCC[C@H]5C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)NC(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    QW68W3J66U
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (nle(4),d-phe(7))alpha-msh

    2. (nle(4)-dphe(7))alpha-melanocyte-stimulating Hormone

    3. 4-nle-7-phe-alpha-msh

    4. 4-norleucine-7-d-phenylalanine-alpha-melanocyte-stimulating Hormone

    5. 4-norleucyl-7-phenylalanine-alpha-msh

    6. Alpha-msh, Nle(4)-phe(7)-

    7. Alpha-msh, Norleucyl(4)-d-phenylalanyl(7)-

    8. Melanotan-1

    9. Msh, 4-nle-7-phe-alpha-

    10. Msh, 4-norleucyl-7-phenylalanine-alpha-

    11. Mt-1 (nlefmsh)

    12. Ndp-alpha-msh

    13. Ndp-msh

    14. Ndpmsh

    2.3.2 Depositor-Supplied Synonyms

    1. Melanotan-1

    2. 4-nle-7-phe-alpha-msh

    3. Cuv1647

    4. 75921-69-6

    5. Cuv 1647

    6. Cuv-1647

    7. Qw68w3j66u

    8. Scenesse

    9. Mt-1 (nlefmsh)

    10. Ac-ser-tyr-ser-nle-glu-his-d-phe-arg-trp-gly-lys-pro-val-nh2

    11. Msh, 4-nle-7-phe-alpha-

    12. Ndp-alpha-msh

    13. Mt-i

    14. Afamelanotide [inn]

    15. Alpha-msh, Nle(4)-phe(7)-

    16. 4-norleucyl-7-phenylalanine-alpha-msh

    17. Afamelanotida

    18. Afamelanotidum

    19. Unii-qw68w3j66u

    20. Msh, 4-norleucyl-7-phenylalanine-alpha-

    21. Mbj 05

    22. Alpha-msh, Norleucyl(4)-d-phenylalanyl(7)-

    23. Afamelanotidemt-i

    24. (nle(4)-dphe(7))alpha-melanocyte-stimulating Hormone

    25. 4-norleucine-7-d-phenylalanine-alpha-melanocyte-stimulating Hormone

    26. Afamelanotide [mi]

    27. Afamelanotide [usan:inn]

    28. Afamelanotide [usan]

    29. (nle4-d-phe7)-alpha-melanocyte-stimulating Hormone

    30. Afamelanotide [who-dd]

    31. Alpha-melanotropin, 4-l-norleucine-7-d-phenylalanine-

    32. Schembl22463810

    33. Chebi:136034

    34. Afamelanotide [orange Book]

    35. [nle(4),d-phe(7)]-alpha-msh

    36. 921a696

    37. Nle(4)-d-phe(7)-alpha-melanocyte-stimulating Hormone

    38. .alpha.-melanotropin (swine), 4-l-norleucine-7-d-phenylalanine-

    39. Acetyl(4-(2s)-2-aminohexanoic Acid,7-d-phenylalanine)human Melanotropin Alpha

    40. N-acetyl-l-seryl-l-tyrosyl-l-seryl-l-norleucyl-l-alpha-glutamyl-l-histidyl-d-phenylalanyl-l-arginyl-l-tryptophylglycyl-l-lysyl-l-prolyl-l-valinamide

    41. N-acteyl-l-ser-l-tyr-l-ser-l-nle-l-glu-l-his-d-phe-l-arg-l-trp-gly-l-lys-l-pro-l-val-nh2

    2.4 Create Date
    2007-07-04
    3 Chemical and Physical Properties
    Molecular Weight 1646.8 g/mol
    Molecular Formula C78H111N21O19
    XLogP3-3.5
    Hydrogen Bond Donor Count23
    Hydrogen Bond Acceptor Count22
    Rotatable Bond Count51
    Exact Mass1645.83651040 g/mol
    Monoisotopic Mass1645.83651040 g/mol
    Topological Polar Surface Area643 Ų
    Heavy Atom Count118
    Formal Charge0
    Complexity3360
    Isotope Atom Count0
    Defined Atom Stereocenter Count12
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Affinity Labels

    Analogs of those substrates or compounds which bind naturally at the active sites of proteins, enzymes, antibodies, steroids, or physiological receptors. These analogs form a stable covalent bond at the binding site, thereby acting as inhibitors of the proteins or steroids. (See all compounds classified as Affinity Labels.)

    Anticarcinogenic Agents

    Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved. (See all compounds classified as Anticarcinogenic Agents.)