ID: ALA4570130

Max Phase: Preclinical

Molecular Formula: C87H129N13O28S

Molecular Weight: 1837.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=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@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C87H129N13O28S/c1-4-5-28-64(82(114)100-71(53-79(110)111)86(118)97-66(80(88)112)49-58-25-19-18-20-26-58)96-84(116)69(51-60-54-92-63-29-24-23-27-62(60)63)94-74(103)38-39-91-81(113)67(48-57(2)3)98-83(115)68(50-59-32-34-61(35-33-59)128-129(121,122)123)99-85(117)70(52-78(108)109)95-76(105)56-127-47-45-125-43-41-90-75(104)55-126-46-44-124-42-40-89-72(101)37-36-65(87(119)120)93-73(102)30-21-16-14-12-10-8-6-7-9-11-13-15-17-22-31-77(106)107/h18-20,23-27,29,32-35,54,57,64-71,92H,4-17,21-22,28,30-31,36-53,55-56H2,1-3H3,(H2,88,112)(H,89,101)(H,90,104)(H,91,113)(H,93,102)(H,94,103)(H,95,105)(H,96,116)(H,97,118)(H,98,115)(H,99,117)(H,100,114)(H,106,107)(H,108,109)(H,110,111)(H,119,120)(H,121,122,123)/t64-,65-,66-,67-,68-,69-,70-,71-/m0/s1

Standard InChI Key:  VNDOMFNPSJBMRV-MKFDRYHQSA-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: 1837.12

Molecular Weight (Monoisotopic): 1835.8791

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