ID: ALA4552637

Max Phase: Preclinical

Molecular Formula: C36H52N4O6

Molecular Weight: 636.83

Molecule Type: Unknown

Representations

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/C36H52N4O6/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/h7-15,23-25,29-32,41H,16-22H2,1-6H3,(H,37,42)(H,38,43)(H,39,45)/t29-,30-,31-,32?/m0/s1

Standard InChI Key:  QAYHPWIHWJGUTA-WDJCGXDUSA-N

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

Properties

Molecular Weight: 636.83

Molecular Weight (Monoisotopic): 636.3887

AlogP: 4.34

#Rotatable Bonds: 15

Polar Surface Area: 137.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.23

CX Basic pKa:

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: -0.21

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