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

ID: ALA4559510

Chembl Id: CHEMBL4559510

PubChem CID: 155557980

Max Phase: Preclinical

Molecular Formula: C86H127N13O28S

Molecular Weight: 1823.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=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](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C86H127N13O28S/c1-4-5-28-63(80(112)91-53-73(102)93-68(49-59-52-90-62-29-24-23-27-61(59)62)83(115)97-66(46-56(2)3)81(113)99-70(51-78(109)110)85(117)96-65(79(87)111)47-57-25-19-18-20-26-57)95-82(114)67(48-58-32-34-60(35-33-58)127-128(120,121)122)98-84(116)69(50-77(107)108)94-75(104)55-126-45-43-124-41-39-89-74(103)54-125-44-42-123-40-38-88-71(100)37-36-64(86(118)119)92-72(101)30-21-16-14-12-10-8-6-7-9-11-13-15-17-22-31-76(105)106/h18-20,23-27,29,32-35,52,56,63-70,90H,4-17,21-22,28,30-31,36-51,53-55H2,1-3H3,(H2,87,111)(H,88,100)(H,89,103)(H,91,112)(H,92,101)(H,93,102)(H,94,104)(H,95,114)(H,96,117)(H,97,115)(H,98,116)(H,99,113)(H,105,106)(H,107,108)(H,109,110)(H,118,119)(H,120,121,122)/t63-,64-,65-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  DIFLBNGPBLYDGZ-ASNOGBRRSA-N

Alternative Forms

1. Parent:

   

   ALA4559510

   ---

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: 1823.09

Molecular Weight (Monoisotopic): 1821.8634

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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]

Source

Source(1):

• Scientific Literature