ID: ALA3262754

Max Phase: Preclinical

Molecular Formula: C34H38FN3O5

Molecular Weight: 587.69

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C34H38FN3O5/c1-22(2)18-28(31(40)34(3)21-43-34)38-33(42)29(19-23-10-6-4-7-11-23)36-30(39)20-27(24-12-8-5-9-13-24)37-32(41)25-14-16-26(35)17-15-25/h4-17,22,27-29H,18-21H2,1-3H3,(H,36,39)(H,37,41)(H,38,42)/t27?,28-,29-,34+/m0/s1

Standard InChI Key:  APIXJCOUKQIWCG-VDBHTJGKSA-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: 587.69

Molecular Weight (Monoisotopic): 587.2795

AlogP: 4.30

#Rotatable Bonds: 14

Polar Surface Area: 116.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.23

CX Basic pKa:

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -0.24

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