ID: ALA3262753

Max Phase: Preclinical

Molecular Formula: C34H39N3O5

Molecular Weight: 569.70

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C34H39N3O5/c1-23(2)19-28(31(39)34(3)22-42-34)37-33(41)29(20-24-13-7-4-8-14-24)35-30(38)21-27(25-15-9-5-10-16-25)36-32(40)26-17-11-6-12-18-26/h4-18,23,27-29H,19-22H2,1-3H3,(H,35,38)(H,36,40)(H,37,41)/t27?,28-,29-,34+/m0/s1

Standard InChI Key:  BLDYDLQKVSQQJZ-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: 569.70

Molecular Weight (Monoisotopic): 569.2890

AlogP: 4.16

#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: 12.31

CX Basic pKa:

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -0.02

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