ID: ALA4572516

Max Phase: Preclinical

Molecular Formula: C88H131N13O25

Molecular Weight: 1771.08

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(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)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C88H131N13O25/c1-6-7-30-65(86(119)101(5)72(53-80(112)113)87(120)100(4)71(81(89)114)50-59-27-21-20-22-28-59)97-84(117)69(51-61-54-92-64-31-26-25-29-63(61)64)95-75(105)55-93-82(115)67(48-58(2)3)98-83(116)68(49-60-34-36-62(102)37-35-60)99-85(118)70(52-79(110)111)96-77(107)57-126-47-45-124-43-41-91-76(106)56-125-46-44-123-42-40-90-73(103)39-38-66(88(121)122)94-74(104)32-23-18-16-14-12-10-8-9-11-13-15-17-19-24-33-78(108)109/h20-22,25-29,31,34-37,54,58,65-72,92,102H,6-19,23-24,30,32-33,38-53,55-57H2,1-5H3,(H2,89,114)(H,90,103)(H,91,106)(H,93,115)(H,94,104)(H,95,105)(H,96,107)(H,97,117)(H,98,116)(H,99,118)(H,108,109)(H,110,111)(H,112,113)(H,121,122)/t65-,66-,67-,68-,69-,70-,71-,72+/m0/s1

Standard InChI Key:  FIIAEWHLKYMXHR-DKQBRMHGSA-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: 1771.08

Molecular Weight (Monoisotopic): 1769.9379

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