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Polpharma European CDMO Partner & API Manufacturer since 1951 Polpharma European CDMO Partner & API Manufacturer since 1951

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

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    Dersimelagon

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    2D Structure
    1. Also known as: Dersimelagon [inn], Dersimelagon [usan], 1835256-48-8, Mt-7117, 1cwh5sv4g2, 1-(2-((3s,4r)-1-((3r,4r)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl)-4-(methoxymethyl)pyrrolidin-3-yl)-5-(trifluoromethyl)phenyl)piperidine-4-carboxylic acid
    Molecular Formula
    C36H45F4N3O5
    Molecular Weight
    675.8  g/mol
    InChI Key
    MUNWOYRHJPWQNE-GMFUQMJFSA-N
    FDA UNII
    1CWH5SV4G2
    Dersimelagon is an orally bioavailable selective, non-peptide melanocortin-1 receptor (MC1R; melanocyte-stimulating hormone receptor; MSHR; melanin-activating peptide receptor; melanotropin receptor) agonist, that can potentially be used to prevent phototoxicity. Upon administration, dersimelagon targets, binds to and activates MC1R. This may prevent phototoxicity and related pain in erythropoietic protoporphyria (EPP) or X-Linked Protoporphyria (XLP) patients. MC1R, a G protein-coupled receptor that binds to melanocortins and are located on melanocytes, is involved in regulating mammalian skin and hair color.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C36H45F4N3O5/c1-47-21-25-18-42(19-30(25)29-12-9-26(36(38,39)40)17-32(29)41-15-13-24(14-16-41)33(44)45)34(46)35(37)22-43(27-5-3-4-6-27)20-31(35)23-7-10-28(48-2)11-8-23/h7-12,17,24-25,27,30-31H,3-6,13-16,18-22H2,1-2H3,(H,44,45)/t25-,30+,31+,35+/m1/s1
    2.1.3 InChI Key
    MUNWOYRHJPWQNE-GMFUQMJFSA-N
    2.1.4 Canonical SMILES
    COCC1CN(CC1C2=C(C=C(C=C2)C(F)(F)F)N3CCC(CC3)C(=O)O)C(=O)C4(CN(CC4C5=CC=C(C=C5)OC)C6CCCC6)F
    2.1.5 Isomeric SMILES
    COC[C@H]1CN(C[C@@H]1C2=C(C=C(C=C2)C(F)(F)F)N3CCC(CC3)C(=O)O)C(=O)[C@@]4(CN(C[C@H]4C5=CC=C(C=C5)OC)C6CCCC6)F
    2.2 Other Identifiers
    2.2.1 UNII
    1CWH5SV4G2
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Dersimelagon [inn]

    2. Dersimelagon [usan]

    3. 1835256-48-8

    4. Mt-7117

    5. 1cwh5sv4g2

    6. 1-(2-((3s,4r)-1-((3r,4r)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl)-4-(methoxymethyl)pyrrolidin-3-yl)-5-(trifluoromethyl)phenyl)piperidine-4-carboxylic Acid

    7. Unii-1cwh5sv4g2

    8. Dersimelagon [who-dd]

    9. Chembl4802160

    10. Schembl18686769

    11. Who 10832

    12. Ac-36942

    13. Hy-109114

    14. Cs-0077733

    15. 4-piperidinecarboxylic Acid, 1-(2-((3s,4r)-1-(((3r,4r)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)-3-pyrrolidinyl)carbonyl)-4-(methoxymethyl)-3-pyrrolidinyl)-5- (trifluoromethyl)phenyl)-

    2.4 Create Date
    2017-04-22
    3 Chemical and Physical Properties
    Molecular Weight 675.8 g/mol
    Molecular Formula C36H45F4N3O5
    XLogP33.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count9
    Exact Mass675.32953419 g/mol
    Monoisotopic Mass675.32953419 g/mol
    Topological Polar Surface Area82.6 Ų
    Heavy Atom Count48
    Formal Charge0
    Complexity1110
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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