ID: ALA5270104

Max Phase: Preclinical

Molecular Formula: C76H104N10O9S

Molecular Weight: 1333.80

Representations

Canonical SMILES:  CC(C)C[C@H]1CN(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N[C@@H](CCCCN)CN(C(=O)CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)CN(C(=O)CCC2CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)Cc2ccc3ccccc3c2)CC(=O)N1

Standard InChI:  InChI=1S/C76H104N10O9S/c1-54(2)40-65-46-83(49-68(78)87)74(93)37-39-96-53-59-27-33-62(34-28-59)76(95)82-64(26-16-17-38-77)45-84(72(91)35-30-56-18-8-5-9-19-56)50-69(88)80-66(41-55(3)4)47-85(73(92)36-31-57-20-10-6-11-21-57)51-70(89)81-67(43-58-22-12-7-13-23-58)48-86(52-71(90)79-65)75(94)44-60-29-32-61-24-14-15-25-63(61)42-60/h5,7-9,12-15,18-19,22-25,27-29,32-34,42,54-55,57,64-67H,6,10-11,16-17,20-21,26,30-31,35-41,43-53,77H2,1-4H3,(H2,78,87)(H,79,90)(H,80,88)(H,81,89)(H,82,95)/t64-,65-,66-,67-/m0/s1

Standard InChI Key:  ZZAKNKYTTOPFOS-VZDLBADFSA-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: 1333.80

Molecular Weight (Monoisotopic): 1332.7708

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