ID: ALA3262755

Max Phase: Preclinical

Molecular Formula: C35H41N3O6

Molecular Weight: 599.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C35H41N3O6/c1-23(2)19-29(32(40)35(3)22-44-35)38-34(42)30(20-24-11-7-5-8-12-24)36-31(39)21-28(25-13-9-6-10-14-25)37-33(41)26-15-17-27(43-4)18-16-26/h5-18,23,28-30H,19-22H2,1-4H3,(H,36,39)(H,37,41)(H,38,42)/t28?,29-,30-,35+/m0/s1

Standard InChI Key:  MSGIVAIQQQASIZ-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: 599.73

Molecular Weight (Monoisotopic): 599.2995

AlogP: 4.17

#Rotatable Bonds: 15

Polar Surface Area: 126.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.23

CX Basic pKa:

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -0.06

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