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

ID: ALA5175494

Chembl Id: CHEMBL5175494

PubChem CID: 168276512

Max Phase: Preclinical

Molecular Formula: C26H40ClN5O5

Molecular Weight: 538.09

Names and Identifiers

Canonical SMILES:  CC[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/C26H40ClN5O5/c1-6-19(24(36)29-16-18-9-7-17(2)8-10-18)31-25(37)20(11-12-22(34)32-26(3,4)5)30-21(33)13-14-28-23(35)15-27/h7-10,19-20H,6,11-16H2,1-5H3,(H,28,35)(H,29,36)(H,30,33)(H,31,37)(H,32,34)/t19-,20-/m0/s1

Standard InChI Key:  LWKJSVCZZZFWCH-PMACEKPBSA-N

Alternative Forms

1. Parent:

   

   ALA5175494

   ---

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: 538.09

Molecular Weight (Monoisotopic): 537.2718

AlogP: 1.43

#Rotatable Bonds: 14

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: 12.33

CX Basic pKa:

CX LogP: 0.67

CX LogD: 0.67

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.83

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