ID: ALA4877708

Max Phase: Preclinical

Molecular Formula: C32H42N4O7

Molecular Weight: 594.71

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCC[C@@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1

Standard InChI:  InChI=1S/C32H42N4O7/c1-21(33-31(40)36-16-8-11-25(19-36)42-4)29(38)35-27(18-23-12-14-24(41-3)15-13-23)30(39)34-26(28(37)32(2)20-43-32)17-22-9-6-5-7-10-22/h5-7,9-10,12-15,21,25-27H,8,11,16-20H2,1-4H3,(H,33,40)(H,34,39)(H,35,38)/t21-,25-,26+,27+,32-/m1/s1

Standard InChI Key:  YILOYOGEUIDELY-WBKCPQTRSA-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: 594.71

Molecular Weight (Monoisotopic): 594.3053

AlogP: 2.02

#Rotatable Bonds: 13

Polar Surface Area: 138.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.11

CX Basic pKa:

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: -0.18

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