Benzyl ((S)-1-(((S)-1-(((S)-1-(3,4-dihydroisoquinolin-2(1H)-yl)-5-methyl-1,2-dioxohexan-3-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate

ID: ALA4587250

PubChem CID: 155566550

Max Phase: Preclinical

Molecular Formula: C36H50N4O6

Molecular Weight: 634.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)N1CCc2ccccc2C1

Standard InChI:  InChI=1S/C36H50N4O6/c1-23(2)18-29(32(41)35(44)40-17-16-27-14-10-11-15-28(27)21-40)37-33(42)30(19-24(3)4)38-34(43)31(20-25(5)6)39-36(45)46-22-26-12-8-7-9-13-26/h7-15,23-25,29-31H,16-22H2,1-6H3,(H,37,42)(H,38,43)(H,39,45)/t29-,30-,31-/m0/s1

Standard InChI Key:  MXIQMKMLRNPBGN-CHQNGUEUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4587250

   ---

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: 634.82

Molecular Weight (Monoisotopic): 634.3730

AlogP: 4.54

#Rotatable Bonds: 15

Polar Surface Area: 133.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.26

CX Basic pKa: ┄

CX LogP: 5.97

CX LogD: 5.97

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.25

Np Likeness Score: -0.42

References

1. Pacifico S, Ferretti V, Albanese V, Fantinati A, Gallerani E, Nicoli F, Gavioli R, Zamberlan F, Preti D, Marastoni M..  (2019)  Synthesis and Biological Activity of Peptide α-Ketoamide Derivatives as Proteasome Inhibitors.,  10  (7): [PMID:31312413] [10.1021/acsmedchemlett.9b00233]

Source

Source(1):

• Scientific Literature