(S)-N-((S)-1-((S)-1-((S)-2-((tert-Butyldiphenylsilyloxy)methyl)-oxiran-2-yl)-4-methyl-1-oxopentan-2-ylamino)-1-oxo-3-phenylpropan-2-yl)-4-methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamide

ID: ALA4532449

PubChem CID: 155546808

Max Phase: Preclinical

Molecular Formula: C56H75N5O8Si

Molecular Weight: 974.33

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO1

Standard InChI: InChI=1S/C56H75N5O8Si/c1-40(2)34-47(51(63)56(38-68-56)39-69-70(55(5,6)7,44-24-16-10-17-25-44)45-26-18-11-19-27-45)58-54(66)49(36-43-22-14-9-15-23-43)60-53(65)48(35-41(3)4)59-52(64)46(29-28-42-20-12-8-13-21-42)57-50(62)37-61-30-32-67-33-31-61/h8-27,40-41,46-49H,28-39H2,1-7H3,(H,57,62)(H,58,66)(H,59,64)(H,60,65)/t46-,47-,48-,49-,56-/m0/s1

Standard InChI Key: HOSSAEKKJNDWLK-LKPKVSIJSA-N

Molfile:

 
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M  END

Associated Targets(Human)

NCI-H23 (49055 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NCI-H727 (447 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PSMB5 Tclin Proteasome Macropain subunit MB1 (2451 Activities)

Discover Target: PSMB5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 974.33	Molecular Weight (Monoisotopic): 973.5385	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	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. 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]

(S)-N-((S)-1-((S)-1-((S)-2-((tert-Butyldiphenylsilyloxy)methyl)-oxiran-2-yl)-4-methyl-1-oxopentan-2-ylamino)-1-oxo-3-phenylpropan-2-yl)-4-methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source