ID: ALA4547294

Max Phase: Preclinical

Molecular Formula: C86H128N13O28P

Molecular Weight: 1823.01

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C86H128N13O28P/c1-3-5-29-63(80(112)91-54-73(102)93-68(50-59-53-90-62-31-25-24-28-61(59)62)83(115)96-64(30-6-4-2)81(113)99-70(52-78(109)110)85(117)97-66(79(87)111)48-57-26-20-19-21-27-57)95-82(114)67(49-58-34-36-60(37-35-58)127-128(120,121)122)98-84(116)69(51-77(107)108)94-75(104)56-126-47-45-124-43-41-89-74(103)55-125-46-44-123-42-40-88-71(100)39-38-65(86(118)119)92-72(101)32-22-17-15-13-11-9-7-8-10-12-14-16-18-23-33-76(105)106/h19-21,24-28,31,34-37,53,63-70,90H,3-18,22-23,29-30,32-33,38-52,54-56H2,1-2H3,(H2,87,111)(H,88,100)(H,89,103)(H,91,112)(H,92,101)(H,93,102)(H,94,104)(H,95,114)(H,96,115)(H,97,117)(H,98,116)(H,99,113)(H,105,106)(H,107,108)(H,109,110)(H,118,119)(H2,120,121,122)/t63-,64-,65-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  JVCLXDNXAUQCLR-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: 1823.01

Molecular Weight (Monoisotopic): 1821.8729

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