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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

Dersimelagon

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 Formula	C₃₆H₄₅F₄N₃O₅
Molecular Weight	675.8 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	675.32953419 g/mol
Monoisotopic Mass	675.32953419 g/mol
Topological Polar Surface Area	82.6 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1110
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1