ID: ALA5180795

Max Phase: Preclinical

Molecular Formula: C38H44ClN5O5

Molecular Weight: 686.25

Representations

Canonical SMILES:  CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1cccc2ccccc12

Standard InChI:  InChI=1S/C38H44ClN5O5/c1-38(2,3)44-34(46)18-17-31(42-33(45)19-20-40-35(47)23-39)37(49)43-32(22-25-15-16-26-9-4-5-11-28(26)21-25)36(48)41-24-29-13-8-12-27-10-6-7-14-30(27)29/h4-16,21,31-32H,17-20,22-24H2,1-3H3,(H,40,47)(H,41,48)(H,42,45)(H,43,49)(H,44,46)/t31-,32-/m0/s1

Standard InChI Key:  SZXRRFKYQZMKHS-ACHIHNKUSA-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: 686.25

Molecular Weight (Monoisotopic): 685.3031

AlogP: 4.26

#Rotatable Bonds: 15

Polar Surface Area: 145.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.38

CX Basic pKa:

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.12

Np Likeness Score: -0.63

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