structure of Tridecactide

Tridecactide

CAS No.: 22006-64-0
M. Wt: 1623.83000
M. Fa: C75H106N20O19S
InChI Key: VGBVAARMQYYITG-DESRROFGSA-N

Names and Identifiers of Tridecactide

CAS Number

22006-64-0

IUPAC Name

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]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-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

InChI

InChI=1S/C75H106N20O19S/c1-41(2)62(74(113)114)94-72(111)59-19-12-29-95(59)73(112)53(17-9-10-27-76)85-60(99)37-83-64(103)56(33-44-35-82-49-16-8-7-15-47(44)49)91-65(104)50(18-11-28-81-75(78)79)86-68(107)55(31-42-13-5-4-6-14-42)90-70(109)57(34-45-36-80-40-84-45)92-66(105)51(24-25-61(100)101)87-67(106)52(26-30-115-3)88-71(110)58(39-97)93-69(108)54(89-63(102)48(77)38-96)32-43-20-22-46(98)23-21-43/h4-8,13-16,20-23,35-36,40-41,48,50-59,62,82,96-98H,9-12,17-19,24-34,37-39,76-77H2,1-3H3,(H,80,84)(H,83,103)(H,85,99)(H,86,107)(H,87,106)(H,88,110)(H,89,102)(H,90,109)(H,91,104)(H,92,105)(H,93,108)(H,94,111)(H,100,101)(H,113,114)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1

InChIKey

VGBVAARMQYYITG-DESRROFGSA-N

Canonical SMILES

CC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)N

Isomeric SMILES

CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)N

Physical and chemical properties of Tridecactide

Density

1.49g/cm3

Exact Mass

1622.77000

Index of Refraction

1.684

LogP

2.71440

Molecular Formula

C75H106N20O19S

Molecular Weight

1623.83000

PSA

659.41000

Storage condition

2-8℃

Applications of Tridecactide

Tridecactide has several potential applications:

  • Therapeutics for Viral Infections: It is being studied as a treatment option for COVID-19 due to its immunomodulatory effects.
  • Autoimmune Disease Management: Its ability to influence immune responses makes it a candidate for treating autoimmune diseases like multiple sclerosis.
  • Research Tool: Tridecactide can be used in research settings to study melanocortin receptor functions and their roles in various physiological processes.

Interaction Studies of Tridecactide

Studies on Tridecactide's interactions reveal:

  • Receptor Binding Studies: Research indicates that Tridecactide binds effectively to melanocortin receptors, which play crucial roles in regulating immune responses and inflammation.
  • Combination Therapies: Investigations into its use alongside other drugs highlight potential synergistic effects in treating complex diseases such as multiple sclerosis.

Biological Activity of Tridecactide

Tridecactide has shown promising biological activities:

  • Immunomodulation: It has been investigated for its ability to modulate immune responses, particularly in conditions like multiple sclerosis.
  • Antiviral Properties: Research indicates that Tridecactide may have therapeutic potential against viral infections, including COVID-19, by enhancing immune response mechanisms.
  • Receptor Agonism: It interacts with melanocortin receptors, triggering various downstream signaling pathways that can influence cellular responses such as inflammation and metabolism.