ID: ALA4454469

Max Phase: Preclinical

Molecular Formula: C86H128N14O28S

Molecular Weight: 1838.11

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

Standard InChI:  InChI=1S/C86H128N14O28S/c1-2-3-28-63(80(113)92-54-73(103)94-68(50-59-53-91-62-29-22-21-27-61(59)62)83(116)97-64(30-23-24-39-87)81(114)100-70(52-78(110)111)85(118)98-66(79(88)112)48-57-25-17-16-18-26-57)96-82(115)67(49-58-33-35-60(36-34-58)128-129(121,122)123)99-84(117)69(51-77(108)109)95-75(105)56-127-47-45-125-43-41-90-74(104)55-126-46-44-124-42-40-89-71(101)38-37-65(86(119)120)93-72(102)31-19-14-12-10-8-6-4-5-7-9-11-13-15-20-32-76(106)107/h16-18,21-22,25-27,29,33-36,53,63-70,91H,2-15,19-20,23-24,28,30-32,37-52,54-56,87H2,1H3,(H2,88,112)(H,89,101)(H,90,104)(H,92,113)(H,93,102)(H,94,103)(H,95,105)(H,96,115)(H,97,116)(H,98,118)(H,99,117)(H,100,114)(H,106,107)(H,108,109)(H,110,111)(H,119,120)(H,121,122,123)/t63-,64-,65-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  CZILUEAKUAUJNL-ASNOGBRRSA-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: 1838.11

Molecular Weight (Monoisotopic): 1836.8743

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