ID: ALA5281349

Max Phase: Preclinical

Molecular Formula: C85H124N14O11S2

Molecular Weight: 1582.15

Representations

Canonical SMILES:  CC(C)C[C@H]1CN(CC(=O)NCCC(=O)N[C@@H](CCCCNC(=S)Nc2ccccc2)C(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N[C@@H](CC(C)C)CN(C(=O)CC2CC2)CC(=O)N[C@@H](CCCCN)CN(C(=O)CCc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)CCC2CCCCC2)CC(=O)N1

Standard InChI:  InChI=1S/C85H124N14O11S2/c1-60(2)47-70-52-97(55-75(101)88-45-41-74(100)95-73(83(87)109)30-18-20-44-89-85(111)94-68-27-15-8-16-28-68)81(107)42-46-112-59-66-33-37-67(38-34-66)84(110)93-71(48-61(3)4)53-99(82(108)50-65-31-32-65)58-76(102)90-69(29-17-19-43-86)51-96(79(105)39-35-62-21-9-5-10-22-62)56-78(104)92-72(49-64-25-13-7-14-26-64)54-98(57-77(103)91-70)80(106)40-36-63-23-11-6-12-24-63/h5,7-10,13-16,21-22,25-28,33-34,37-38,60-61,63,65,69-73H,6,11-12,17-20,23-24,29-32,35-36,39-59,86H2,1-4H3,(H2,87,109)(H,88,101)(H,90,102)(H,91,103)(H,92,104)(H,93,110)(H,95,100)(H2,89,94,111)/t69-,70-,71-,72-,73-/m0/s1

Standard InChI Key:  YKELWWSUZXKVGJ-LGVQVEGZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1582.15

Molecular Weight (Monoisotopic): 1580.9015

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. Gu M, Yu Y, Xue M, Jiang J, Cai J..  (2023)  The discovery of cyclic γ-AApeptides as the promising ligands targeting EP2.,  87  [PMID:36965536] [10.1016/j.bmcl.2023.129255]

Source

Source(1):

• Scientific Literature