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

ID: ALA5191093

Chembl Id: CHEMBL5191093

PubChem CID: 168288245

Max Phase: Preclinical

Molecular Formula: C32H44ClN5O6

Molecular Weight: 630.19

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)C(=O)NCc2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C32H44ClN5O6/c1-21-6-8-23(9-7-21)20-35-30(42)26(18-22-10-12-24(44-5)13-11-22)37-31(43)25(14-15-28(40)38-32(2,3)4)36-27(39)16-17-34-29(41)19-33/h6-13,25-26H,14-20H2,1-5H3,(H,34,41)(H,35,42)(H,36,39)(H,37,43)(H,38,40)/t25-,26-/m0/s1

Standard InChI Key:  LZTBDEHSOCWSHD-UIOOFZCWSA-N

Alternative Forms

1. Parent:

   

   ALA5191093

   ---

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: 630.19

Molecular Weight (Monoisotopic): 629.2980

AlogP: 2.27

#Rotatable Bonds: 16

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: 12.19

CX Basic pKa:

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -0.72

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