Livoletide

Synopsis, Chemistry

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Also known as: Azp-531, Azp 531, 9vhd7j6363, 3-((3s,6s,9s,12s,15s,18s,21s,24s)-6,15-bis(3-amino-3-oxo-propyl)-12-(3-guanidinopropyl)-3-(hydroxymethyl)-18-(1h-imidazol-5-ylmethyl)-9-isopropyl-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosan-21-yl)propanoic acid, Livoletide [inn], Unii-9vhd7j6363

Molecular Formula

C₄₀H₆₃N₁₅O₁₃

Molecular Weight

962.0 g/mol

InChI Key

JXPWLIYXIWGWSA-CLBRJLNISA-N

FDA UNII

9VHD7J6363

Livoletide is under investigation in clinical trial NCT03790865 (Effects of Livoletide (AZP-531) on Food-related Behaviors in Patients With Prader-Willi Syndrome).

1 2D Structure

Livoletide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3S,6S,9S,12S,15S,18S,21S,24S)-6,15-bis(3-amino-3-oxopropyl)-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid

2.1.2 InChI

InChI=1S/C40H63N15O13/c1-19(2)31-38(67)51-23(8-11-29(42)58)34(63)53-26(17-56)39(68)55-14-4-6-27(55)37(66)50-24(9-12-30(59)60)33(62)52-25(15-20-16-45-18-47-20)36(65)49-22(7-10-28(41)57)32(61)48-21(35(64)54-31)5-3-13-46-40(43)44/h16,18-19,21-27,31,56H,3-15,17H2,1-2H3,(H2,41,57)(H2,42,58)(H,45,47)(H,48,61)(H,49,65)(H,50,66)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,59,60)(H4,43,44,46)/t21-,22-,23-,24-,25-,26-,27-,31-/m0/s1

2.1.3 InChI Key

JXPWLIYXIWGWSA-CLBRJLNISA-N

2.1.4 Canonical SMILES

CC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCC(=O)N)CC3=CN=CN3)CCC(=O)O)CO)CCC(=O)N

2.1.5 Isomeric SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCC(=O)N)CC3=CN=CN3)CCC(=O)O)CO)CCC(=O)N

2.2 Other Identifiers

2.2.1 UNII

9VHD7J6363

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Azp531

2. Cyclci Dag(6-13)

3. Cyclic Des-acyl Ghrelin (6-13)

2.3.2 Depositor-Supplied Synonyms

1. Azp-531

2. Azp 531

3. 9vhd7j6363

4. 3-((3s,6s,9s,12s,15s,18s,21s,24s)-6,15-bis(3-amino-3-oxo-propyl)-12-(3-guanidinopropyl)-3-(hydroxymethyl)-18-(1h-imidazol-5-ylmethyl)-9-isopropyl-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosan-21-yl)propanoic Acid

5. Livoletide [inn]

6. Unii-9vhd7j6363

7. Azp531

8. Chembl2029605

9. Gtpl10884

10. Cyclo(des-acyl Ghrelin(6-13))

11. Hy-p0231

12. Cs-7528

13. Db15188

14. Q27896244

15. Synthetic Cyclic 8 Amino Acid Analog Of Human Unacylated Ghrelin

16. Cyclo(l-arginyl-l-valyl-l-glutaminyl-l-seryl-l-prolyl-l-.alpha.-glutamyl-l-histidyl-l-glutaminyl)

17. Cyclo(l-arginyl-l-valyl-l-glutaminyl-l-seryl-l-prolyl-l-alpha-glutamyl-l-histidyl-l-glutaminyl)

2.4 Create Date

2012-07-09

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₆₃N₁₅O₁₃
Molecular Weight	962.0 g/mol
XLogP3	-5.5
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	17
Exact Mass	961.47297712 g/mol
Monoisotopic Mass	961.47297712 g/mol
Topological Polar Surface Area	461 Å²
Heavy Atom Count	68
Formal Charge	0
Complexity	1900
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1