ID: ALA4570264

Max Phase: Preclinical

Molecular Formula: C34H50N4O6

Molecular Weight: 610.80

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)NCc1ccccc1

Standard InChI:  InChI=1S/C34H50N4O6/c1-22(2)17-27(30(39)33(42)35-20-25-13-9-7-10-14-25)36-31(40)28(18-23(3)4)37-32(41)29(19-24(5)6)38-34(43)44-21-26-15-11-8-12-16-26/h7-16,22-24,27-30,39H,17-21H2,1-6H3,(H,35,42)(H,36,40)(H,37,41)(H,38,43)/t27-,28-,29-,30?/m0/s1

Standard InChI Key:  RGYZMHKJTLMCDY-UNVCSADESA-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: 610.80

Molecular Weight (Monoisotopic): 610.3730

AlogP: 4.07

#Rotatable Bonds: 17

Polar Surface Area: 145.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.22

CX Basic pKa:

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -0.14

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