ID: ALA4568746

Max Phase: Preclinical

Molecular Formula: C91H131N13O28S

Molecular Weight: 1887.18

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](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C91H131N13O28S/c1-4-6-32-68(85(117)96-57-78(107)98-73(53-63-56-95-67-34-25-24-31-66(63)67)87(119)101-69(33-7-5-2)90(122)104(3)75(55-83(114)115)89(121)102-71(84(92)116)52-62-29-26-28-61-27-22-23-30-65(61)62)100-86(118)72(51-60-37-39-64(40-38-60)132-133(125,126)127)103-88(120)74(54-82(112)113)99-80(109)59-131-50-48-129-46-44-94-79(108)58-130-49-47-128-45-43-93-76(105)42-41-70(91(123)124)97-77(106)35-20-18-16-14-12-10-8-9-11-13-15-17-19-21-36-81(110)111/h22-31,34,37-40,56,68-75,95H,4-21,32-33,35-36,41-55,57-59H2,1-3H3,(H2,92,116)(H,93,105)(H,94,108)(H,96,117)(H,97,106)(H,98,107)(H,99,109)(H,100,118)(H,101,119)(H,102,121)(H,103,120)(H,110,111)(H,112,113)(H,114,115)(H,123,124)(H,125,126,127)/t68-,69-,70-,71-,72-,73-,74-,75-/m0/s1

Standard InChI Key:  QPEUEORJEDJUHX-SKRZGDQJSA-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: 1887.18

Molecular Weight (Monoisotopic): 1885.8947

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