ID: ALA4872258

Max Phase: Preclinical

Molecular Formula: C36H41N7O6S

Molecular Weight: 699.83

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)N1CCC(NC(=O)c2nccs2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1

Standard InChI:  InChI=1S/C36H41N7O6S/c1-22(39-35(48)43-15-12-25(13-16-43)40-33(47)34-37-14-17-50-34)31(45)42-29(19-24-20-38-27-11-7-6-10-26(24)27)32(46)41-28(30(44)36(2)21-49-36)18-23-8-4-3-5-9-23/h3-11,14,17,20,22,25,28-29,38H,12-13,15-16,18-19,21H2,1-2H3,(H,39,48)(H,40,47)(H,41,46)(H,42,45)/t22-,28-,29-,36+/m0/s1

Standard InChI Key:  DFINWNNMGCBCLX-BGCNNDQISA-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: 699.83

Molecular Weight (Monoisotopic): 699.2839

AlogP: 2.73

#Rotatable Bonds: 13

Polar Surface Area: 177.92

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.96

CX Basic pKa:

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.13

Np Likeness Score: -0.52

References

1. Li X, Hong D, Zhang M, Xu L, Zhou Y, Li J, Liu T..  (2021)  Development of peptide epoxyketones as selective immunoproteasome inhibitors.,  221  [PMID:34087498] [10.1016/j.ejmech.2021.113556]

Source

Source(1):

• Scientific Literature