(S)-N5-(tert-butyl)-2-(3-(2-chloroacetamido)propanamido)-N1-((S)-3-methoxy-1-((4-methylbenzyl)amino)-1-oxopropan-2-yl)pentanediamide

ID: ALA5205130

Chembl Id: CHEMBL5205130

PubChem CID: 168294845

Max Phase: Preclinical

Molecular Formula: C26H40ClN5O6

Molecular Weight: 554.09

Names and Identifiers

Canonical SMILES:  COC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)C(=O)NCc1ccc(C)cc1

Standard InChI:  InChI=1S/C26H40ClN5O6/c1-17-6-8-18(9-7-17)15-29-24(36)20(16-38-5)31-25(37)19(10-11-22(34)32-26(2,3)4)30-21(33)12-13-28-23(35)14-27/h6-9,19-20H,10-16H2,1-5H3,(H,28,35)(H,29,36)(H,30,33)(H,31,37)(H,32,34)/t19-,20-/m0/s1

Standard InChI Key:  DULFUYOOHIKFTR-PMACEKPBSA-N

Alternative Forms

1. Parent:

   

   ALA5205130

   ---

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

Calculated Properties

Molecular Weight: 554.09

Molecular Weight (Monoisotopic): 553.2667

AlogP: 0.67

#Rotatable Bonds: 15

Polar Surface Area: 154.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.07

CX Basic pKa:

CX LogP: -0.26

CX LogD: -0.26

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.77

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