(2R,5S,8S,14S,17S,20S,43S)-8-((1H-indol-3-yl)methyl)-2-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)(methyl)carbamoyl)-5,14-dibutyl-20-(carboxymethyl)-3-methyl-4,7,10,13,16,19,22,31,40,45-decaoxo-17-(4-(sulfomethyl)benzyl)-24,27,33,36-tetraoxa-3,6,9,12,15,18,21,30,39,44-decaazahenhexacontane-1,43,61-tricarboxylic acid

ID: ALA4440419

Chembl Id: CHEMBL4440419

PubChem CID: 155514270

Max Phase: Preclinical

Molecular Formula: C89H133N13O27S

Molecular Weight: 1849.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C89H133N13O27S/c1-5-7-31-66(83(115)94-56-76(105)96-70(52-63-55-93-65-33-27-26-30-64(63)65)85(117)99-67(32-8-6-2)87(119)102(4)73(54-81(112)113)88(120)101(3)72(82(90)114)51-60-28-22-21-23-29-60)98-84(116)69(50-61-36-38-62(39-37-61)59-130(123,124)125)100-86(118)71(53-80(110)111)97-78(107)58-129-49-47-127-45-43-92-77(106)57-128-48-46-126-44-42-91-74(103)41-40-68(89(121)122)95-75(104)34-24-19-17-15-13-11-9-10-12-14-16-18-20-25-35-79(108)109/h21-23,26-30,33,36-39,55,66-73,93H,5-20,24-25,31-32,34-35,40-54,56-59H2,1-4H3,(H2,90,114)(H,91,103)(H,92,106)(H,94,115)(H,95,104)(H,96,105)(H,97,107)(H,98,116)(H,99,117)(H,100,118)(H,108,109)(H,110,111)(H,112,113)(H,121,122)(H,123,124,125)/t66-,67-,68-,69-,70-,71-,72-,73+/m0/s1

Standard InChI Key:  XCLGMOBLDKFAEO-STMSITDASA-N

Alternative Forms

1. Parent:

   

   ALA4440419

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1849.17

Molecular Weight (Monoisotopic): 1847.9155

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References

1. Sensfuss U, Kruse T, Skyggebjerg RB, Uldam HK, Vestergaard B, Huus K, Vinther TN, Reinau ME, Schéele S, Clausen TR..  (2019)  Structure-Activity Relationships and Characterization of Highly Selective, Long-Acting, Peptide-Based Cholecystokinin 1 Receptor Agonists.,  62  (3): [PMID:30624060] [10.1021/acs.jmedchem.8b01558]

2. Yang Q, Zhou F, Tang X, Wang J, Feng H, Jiang W, Jin L, Jiang N, Yuan Y, Han J, Yan Z..  (2022)  Peptide-based long-acting co-agonists of GLP-1 and cholecystokinin 1 receptors as novel anti-diabesity agents.,  233  [PMID:35231829] [10.1016/j.ejmech.2022.114214]

Source

Source(1):

• Scientific Literature