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Qw68W3J66U

Synopsis, Chemistry

APIs // Active Pharmaceutical Ingredients

1 NDC API

1 NDC API

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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

Qw68W3J66U

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 Formula	C₇₈H₁₁₁N₂₁O₁₉
Molecular Weight	1646.8 g/mol
XLogP3	-3.5
Hydrogen Bond Donor Count	23
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	51
Exact Mass	1645.83651040 g/mol
Monoisotopic Mass	1645.83651040 g/mol
Topological Polar Surface Area	643 Å²
Heavy Atom Count	118
Formal Charge	0
Complexity	3360
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)