4-methoxy-N-((S)-1-((S)-3-(4-methoxyphenyl)-1-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-ylamino)-1-oxopropan-2-ylamino)-1-oxopropan-2-yl)piperidine-1-carboxamide

ID: ALA4846410

Chembl Id: CHEMBL4846410

PubChem CID: 164608843

Max Phase: Preclinical

Molecular Formula: C32H42N4O7

Molecular Weight: 594.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)N2CCC(OC)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1

Standard InChI:  InChI=1S/C32H42N4O7/c1-21(33-31(40)36-16-14-25(42-4)15-17-36)29(38)35-27(19-23-10-12-24(41-3)13-11-23)30(39)34-26(28(37)32(2)20-43-32)18-22-8-6-5-7-9-22/h5-13,21,25-27H,14-20H2,1-4H3,(H,33,40)(H,34,39)(H,35,38)/t21-,26-,27-,32+/m0/s1

Standard InChI Key:  DEJDODIYNAEWHY-OYJHBXMHSA-N

Alternative Forms

1. Parent:

   

   ALA4846410

   ---

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

Calculated 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: 12.06

CX Basic pKa: ┄

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: -0.20

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