ID: ALA4590542

Max Phase: Preclinical

Molecular Formula: C89H132N12O28S

Molecular Weight: 1850.16

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=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)[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C89H132N12O28S/c1-5-7-31-66(82(113)93-56-76(104)95-70(52-63-55-92-65-33-27-26-30-64(63)65)84(115)98-67(32-8-6-2)86(117)100(3)72(54-81(111)112)87(118)101(4)73(89(121)122)51-60-28-22-21-23-29-60)97-83(114)69(50-61-36-38-62(39-37-61)59-130(123,124)125)99-85(116)71(53-80(109)110)96-78(106)58-129-49-47-127-45-43-91-77(105)57-128-48-46-126-44-42-90-74(102)41-40-68(88(119)120)94-75(103)34-24-19-17-15-13-11-9-10-12-14-16-18-20-25-35-79(107)108/h21-23,26-30,33,36-39,55,66-73,92H,5-20,24-25,31-32,34-35,40-54,56-59H2,1-4H3,(H,90,102)(H,91,105)(H,93,113)(H,94,103)(H,95,104)(H,96,106)(H,97,114)(H,98,115)(H,99,116)(H,107,108)(H,109,110)(H,111,112)(H,119,120)(H,121,122)(H,123,124,125)/t66-,67-,68-,69-,70-,71-,72+,73-/m0/s1

Standard InChI Key:  POBSWGXKSRFIPJ-ATACWSBSSA-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: 1850.16

Molecular Weight (Monoisotopic): 1848.8995

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