ID: ALA4590499

Max Phase: Preclinical

Molecular Formula: C89H125N13O28S

Molecular Weight: 1857.11

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C89H125N13O28S/c1-2-3-31-66(83(115)94-56-76(105)96-71(52-62-55-93-65-32-25-24-30-64(62)65)86(118)100-69(50-60-28-20-17-21-29-60)85(117)102-73(54-81(112)113)88(120)99-68(82(90)114)49-59-26-18-16-19-27-59)98-84(116)70(51-61-35-37-63(38-36-61)130-131(123,124)125)101-87(119)72(53-80(110)111)97-78(107)58-129-48-46-127-44-42-92-77(106)57-128-47-45-126-43-41-91-74(103)40-39-67(89(121)122)95-75(104)33-22-14-12-10-8-6-4-5-7-9-11-13-15-23-34-79(108)109/h16-21,24-30,32,35-38,55,66-73,93H,2-15,22-23,31,33-34,39-54,56-58H2,1H3,(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,99,120)(H,100,118)(H,101,119)(H,102,117)(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:  BGQOZMKFUVFZDD-CAPMYFLCSA-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: 1857.11

Molecular Weight (Monoisotopic): 1855.8478

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