ID: ALA5183361

Max Phase: Preclinical

Molecular Formula: C37H44N6O6

Molecular Weight: 668.80

Representations

Canonical SMILES:  Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)/C(C#N)=C/c2ccco2)cc1

Standard InChI:  InChI=1S/C37H44N6O6/c1-25-12-14-27(15-13-25)24-40-35(47)31(21-26-9-6-5-7-10-26)42-36(48)30(16-17-33(45)43-37(2,3)4)41-32(44)18-19-39-34(46)28(23-38)22-29-11-8-20-49-29/h5-15,20,22,30-31H,16-19,21,24H2,1-4H3,(H,39,46)(H,40,47)(H,41,44)(H,42,48)(H,43,45)/b28-22+/t30-,31-/m0/s1

Standard InChI Key:  VTKSMYDOQHZUPK-CNUXCAPHSA-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: 668.80

Molecular Weight (Monoisotopic): 668.3322

AlogP: 3.22

#Rotatable Bonds: 16

Polar Surface Area: 182.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.03

CX Basic pKa:

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -0.94

References

1. Nan G, Huang L, Li Y, Yang Y, Yang Y, Li K, Lai F, Chen X, Xiao Z..  (2022)  Identification of N, C-capped di- and tripeptides as selective immunoproteasome inhibitors.,  234  [PMID:35286927] [10.1016/j.ejmech.2022.114252]

Source

Source(1):

• Scientific Literature