ID: ALA3262752

Max Phase: Preclinical

Molecular Formula: C33H38N4O5

Molecular Weight: 570.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1

Standard InChI:  InChI=1S/C33H38N4O5/c1-22(2)17-27(30(39)33(3)21-42-33)37-32(41)28(18-23-11-6-4-7-12-23)35-29(38)19-26(24-13-8-5-9-14-24)36-31(40)25-15-10-16-34-20-25/h4-16,20,22,26-28H,17-19,21H2,1-3H3,(H,35,38)(H,36,40)(H,37,41)/t26?,27-,28-,33+/m0/s1

Standard InChI Key:  SIBLATFBYYEOCX-UYKCIBOGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 570.69

Molecular Weight (Monoisotopic): 570.2842

AlogP: 3.56

#Rotatable Bonds: 14

Polar Surface Area: 129.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.19

CX Basic pKa: 3.62

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -0.17

References

1. Zhang J, Cao J, Xu L, Zhou Y, Liu T, Li J, Hu Y..  (2014)  Design, synthesis and biological evaluation of novel tripeptidyl epoxyketone derivatives constructed from β-amino acid as proteasome inhibitors.,  22  (11): [PMID:24767818] [10.1016/j.bmc.2014.04.011]

Source

Source(1):

• Scientific Literature