ID: ALA4585323

Max Phase: Preclinical

Molecular Formula: C92H133N13O28S

Molecular Weight: 1901.21

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)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)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1cccc2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C92H133N13O28S/c1-6-7-32-69(90(122)105(5)76(55-84(115)116)91(123)104(4)75(85(93)117)53-63-29-26-28-62-27-22-23-30-66(62)63)101-88(120)73(52-64-56-96-68-33-25-24-31-67(64)68)99-79(108)57-97-86(118)71(50-60(2)3)102-87(119)72(51-61-36-38-65(39-37-61)133-134(126,127)128)103-89(121)74(54-83(113)114)100-81(110)59-132-49-47-130-45-43-95-80(109)58-131-48-46-129-44-42-94-77(106)41-40-70(92(124)125)98-78(107)34-20-18-16-14-12-10-8-9-11-13-15-17-19-21-35-82(111)112/h22-31,33,36-39,56,60,69-76,96H,6-21,32,34-35,40-55,57-59H2,1-5H3,(H2,93,117)(H,94,106)(H,95,109)(H,97,118)(H,98,107)(H,99,108)(H,100,110)(H,101,120)(H,102,119)(H,103,121)(H,111,112)(H,113,114)(H,115,116)(H,124,125)(H,126,127,128)/t69-,70-,71-,72-,73-,74-,75-,76+/m0/s1

Standard InChI Key:  BMZYXLWLLWZVBA-PPAHWLEZSA-N

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

Properties

Molecular Weight: 1901.21

Molecular Weight (Monoisotopic): 1899.9104

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