YO-01027 - ≥97% , CAS No.209984-56-5

CAS: 209984-56-5 Cat. No.: Y129283 Molecular Weight: 463.48 EC Number: 803-181-1 PubChem CID: 11454028

GRADE & PURITY ≥97%

Synonyms

Dibenzazepine (Deshydroxy LY 411575) | NCGC00263188-03 | SB47619 | SCHEMBL3046688 | C26H23F2N3O3 | SW219340-1 | EX-A027 | HMS3884B16 | J-013750 | HY-13526 | s2711 | Dibenzazepine (YO-01027) | HY-13526G | MFCD12828734 | N-[(1S)-2-[[(7S)-6,7-Dihydro-5-meth

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

application:

Deshydroxy LY-411575 has been used in dibenzazepine (DBZ) treatment and chemical treatment.

Specifications

Synonyms

Dibenzazepine (Deshydroxy LY 411575) | NCGC00263188-03 | SB47619 | SCHEMBL3046688 | C26H23F2N3O3 | SW219340-1 | EX-A027 | HMS3884B16 | J-013750 | HY-13526 | s2711 | Dibenzazepine (YO-01027) | HY-13526G | MFCD12828734 | N-[(1S)-2-[[(7S)-6, 7-Dihydro-5-meth

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Potent gamma secretase inhbitor (IC 50 = 2.6 nM for APPL cleavage; IC 50 = 2.9 nM for Notch cleavage). Inhibits Notch signaling. Neuroprotective, anti-diabetic, anti-fibrotic and cardioprotective in animal models.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Refer to SDS for further information Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504766441
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766441
• Canonical Smiles: CC(C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)CC4=CC(=CC(=C4)F)F
• IUPAC Name: (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
• InChIKey: QSHGISMANBKLQL-OWJWWREXSA-N
• INCHI: 1S/C26H23F2N3O3/c1-15(29-23(32)13-16-11-17(27)14-18(28)12-16)25(33)30-24-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(24)34/h3-12,14-15,24H,13H2,1-2H3,(H,29,32)(H,30,33)/t15-,24-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)CC4=CC(=CC(=C4)F)F
• WGK Germany: 3
• PubChem CID: 11454028
• Molecular Weight: 463.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Dibenzazepines N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Phenylacetamides Fluorobenzenes Azepines Aryl fluorides Tertiary carboxylic acid amides Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Dibenzazepine - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - Benzazepine - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Phenylacetamide - Halobenzene - Fluorobenzene - Azepine - Aryl fluoride - Monocyclic benzene moiety - Benzenoid - Aryl halide - Tertiary carboxylic acid amide - Lactam - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

APH1A Tbio Gamma-secretase (4915 Activities)

Discover Target: APH1A

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 93 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Molecular Weight: 463.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 463.171 Da
• Monoisotopic Mass: 463.171 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 756.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Fei Wang, Fan Yang, Jiawei Liu, Quan Bai.  (2023)  Studies on the retention mechanism of solutes in hydrophilic interaction chromatography using stoichiometric displacement theory II. HILIC/RPLC dual-retention mechanism of solutes in hydrophilic interaction chromatography over the entire range of water concentration in mobile phase.  TALANTA,      [PMID:37385194] [10.1016/j.talanta.2023.124858]

2. Zuoxin Hu, Yu Qiu, Jicheng Zhou, Qing Li.  (2024)  Smart Flexible Porous Bilayer for All-Day Dynamic Passive Cooling.  Small Science,  4  (3): (2300237).  [PMID:] [10.1002/smsc.202300237]