(S)-N5-(tert-butyl)-2-(3-((E)-2-cyano-3-(p-tolyl)acrylamido)propanamido)-N1-((S)-1-((4-methylbenzyl)amino)-1-oxo-3-phenylpropan-2-yl)pentanediamide

ID: ALA5204032

Chembl Id: CHEMBL5204032

PubChem CID: 168293789

Max Phase: Preclinical

Molecular Formula: C40H48N6O5

Molecular Weight: 692.86

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C(\C#N)C(=O)NCCC(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C40H48N6O5/c1-27-11-15-30(16-12-27)23-32(25-41)37(49)42-22-21-35(47)44-33(19-20-36(48)46-40(3,4)5)39(51)45-34(24-29-9-7-6-8-10-29)38(50)43-26-31-17-13-28(2)14-18-31/h6-18,23,33-34H,19-22,24,26H2,1-5H3,(H,42,49)(H,43,50)(H,44,47)(H,45,51)(H,46,48)/b32-23+/t33-,34-/m0/s1

Standard InChI Key:  YVHQRSUVQDQTHG-WMPCAXALSA-N

Alternative Forms

1. Parent:

   

   ALA5204032

   ---

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: 692.86

Molecular Weight (Monoisotopic): 692.3686

AlogP: 3.94

#Rotatable Bonds: 16

Polar Surface Area: 169.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.14

CX Basic pKa:

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.11

Np Likeness Score: -0.73

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