(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-5-(2-carboxyethyl)-20-(carboxymethyl)-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: ALA4564249

Chembl Id: CHEMBL4564249

PubChem CID: 155559846

Max Phase: Preclinical

Molecular Formula: C85H123N13O30S

Molecular Weight: 1839.05

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](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C85H123N13O30S/c1-2-3-26-61(79(113)90-52-71(101)92-66(48-57-51-89-60-27-22-21-25-59(57)60)82(116)95-62(35-37-75(106)107)80(114)98-68(50-77(110)111)84(118)96-64(78(86)112)46-55-23-17-16-18-24-55)94-81(115)65(47-56-30-32-58(33-31-56)128-129(121,122)123)97-83(117)67(49-76(108)109)93-73(103)54-127-45-43-125-41-39-88-72(102)53-126-44-42-124-40-38-87-69(99)36-34-63(85(119)120)91-70(100)28-19-14-12-10-8-6-4-5-7-9-11-13-15-20-29-74(104)105/h16-18,21-25,27,30-33,51,61-68,89H,2-15,19-20,26,28-29,34-50,52-54H2,1H3,(H2,86,112)(H,87,99)(H,88,102)(H,90,113)(H,91,100)(H,92,101)(H,93,103)(H,94,115)(H,95,116)(H,96,118)(H,97,117)(H,98,114)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,119,120)(H,121,122,123)/t61-,62-,63-,64-,65-,66-,67-,68-/m0/s1

Standard InChI Key:  ITJOYTQXPBFWJA-PZENOAITSA-N

Alternative Forms

1. Parent:

   

   ALA4564249

   ---

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: 1839.05

Molecular Weight (Monoisotopic): 1837.8220

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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