ID: ALA3319605

Max Phase: Preclinical

Molecular Formula: C25H48N2O5Si

Molecular Weight: 484.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CO1

Standard InChI:  InChI=1S/C25H48N2O5Si/c1-10-11-12-13-14-21(28)26-19(4)23(30)27-20(15-18(2)3)22(29)25(16-31-25)17-32-33(8,9)24(5,6)7/h18-20H,10-17H2,1-9H3,(H,26,28)(H,27,30)/t19-,20-,25-/m0/s1

Standard InChI Key:  OHYPIFPQEYUPDQ-RLSLOFABSA-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: 484.75

Molecular Weight (Monoisotopic): 484.3332

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. de Bruin G, Huber EM, Xin BT, van Rooden EJ, Al-Ayed K, Kim KB, Kisselev AF, Driessen C, van der Stelt M, van der Marel GA, Groll M, Overkleeft HS..  (2014)  Structure-based design of β1i or β5i specific inhibitors of human immunoproteasomes.,  57  (14): [PMID:25006746] [10.1021/jm500716s]

2. Lee MJ, Bhattarai D, Yoo J, Miller Z, Park JE, Lee S, Lee W, Driscoll JJ, Kim KB..  (2019)  Development of Novel Epoxyketone-Based Proteasome Inhibitors as a Strategy To Overcome Cancer Resistance to Carfilzomib and Bortezomib.,  62  (9): [PMID:30964987] [10.1021/acs.jmedchem.8b01943]

Source

Source(1):

• Scientific Literature