(S)-2-((S)-2-(3,5-difluorophenyl)-2-hydroxyacetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide

Base Information

• Chemical Name: (S)-2-((S)-2-(3,5-difluorophenyl)-2-hydroxyacetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide
• CAS No.: 209984-57-6
• Molecular Formula: C26H23 F2 N3 O4
• Molecular Weight: 479.47500
• Hs Code.: 29337900
• DSSTox Substance ID: DTXSID40439850
• Nikkaji Number: J1.911.876B
• Wikidata: Q27159557
• Pharos Ligand ID: HZFMVQQJ71GR
• ChEMBL ID: CHEMBL392068
• Mol file: 209984-57-6.mol

Synonyms:LY 411,575;LY 411575;LY 450139;LY-411,575;LY-411575;LY411,575;LY411575;LY450139;N2-((2S)-2-(3,5-difluorophenyl)-2-hydroxyethanoyl)-N1-((7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo(b,d)azepin-7-yl)-L-alaninamide;N2-(2-(3,5-difluorophenyl)-2-hydroxyethanoyl)-N1-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo(b,d)azepin-7-yl)alaninamide;Semagacestat

Chemical Property of (S)-2-((S)-2-(3,5-difluorophenyl)-2-hydroxyacetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide

Chemical Property:

• Boiling Point: 836.0±65.0 °C(Predicted)
• PKA: 11.79±0.20(Predicted)
• PSA: 98.74000
• Density: 1.40
• LogP: 3.85060
• Storage Temp.: ?20°C
• Solubility.: DMSO: soluble5mg/mL, clear
• XLogP3: 3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 479.16566255
• Heavy Atom Count: 35
• Complexity: 789

Purity/Quality:

98%,99%, ^*data from raw suppliers

LY-411575 ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)C(C4=CC(=CC(=C4)F)F)O
• Isomeric SMILES: C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)[C@H](C4=CC(=CC(=C4)F)F)O
• Description: γ-Secretase is a multi-subunit aspartyl protease that regulates signaling pathways by proteolytically cleaving substrates, abrogating or releasing signaling molecules. One well-known substrate of this enzyme is Notch, a transmembrane receptor that plays a key role in cell fate decisions including cell proliferation, differentiation, and apoptosis. LY411575 is a cell-permeable γ-secretase inhibitor (IC50 = 0.14 nM) that has been shown to block Notch activation in vitro at 500 μM. LY411575 can induce apoptosis in Kaposi’s sarcoma cells as well as promote intestinal goblet cell differentiation in a mouse model of colitis. It has also been observed to promote neural differentiation of mouse embryonic stem cells.
• Uses: LY-411575 has been used as a potent γ-secretase inhibitor and Notch inhibitor.