ID: ALA3262757

Max Phase: Preclinical

Molecular Formula: C35H38N4O5

Molecular Weight: 594.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1

Standard InChI:  InChI=1S/C35H38N4O5/c1-23(2)18-29(32(41)35(3)22-44-35)39-34(43)30(19-24-10-6-4-7-11-24)37-31(40)20-28(26-12-8-5-9-13-26)38-33(42)27-16-14-25(21-36)15-17-27/h4-17,23,28-30H,18-20,22H2,1-3H3,(H,37,40)(H,38,42)(H,39,43)/t28?,29-,30-,35+/m0/s1

Standard InChI Key:  QYNRQLHUHRJMQN-WGCUALRVSA-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: 594.71

Molecular Weight (Monoisotopic): 594.2842

AlogP: 4.04

#Rotatable Bonds: 14

Polar Surface Area: 140.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.16

CX Basic pKa:

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.24

Np Likeness Score: -0.27

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