Crenigacestat (LY3039478) - Moligand™, ≥98% , CAS No.1421438-81-4

CAS: 1421438-81-4 Cat. No.: C413716 Molecular Weight: 464.44

GRADE & PURITY Moligand™, ≥98%

Synonyms

4,4,4-TRIFLUORO-N- ((1S)-2-(((7S)-5-(2-HYDROXYETHYL)-6-OXO-7H-PYRIDO(2,3-D)(3)BENZAZEPIN-7-YL)AMINO)-1-METHYL-2-OXO-ETHYL)BUTANAMIDE | butanamide, n-[(1s)-2-[[(7s)-6,7-dihydro-5-(2-hydroxyethyl)-6-oxo-5h-pyrido[3,2-a][3]benzazepin-7-yl]amino]-1-methyl-2-o

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4, 4, 4-TRIFLUORO-N- ((1S)-2-(((7S)-5-(2-HYDROXYETHYL)-6-OXO-7H-PYRIDO(2, 3-D)(3)BENZAZEPIN-7-YL)AMINO)-1-METHYL-2-OXO-ETHYL)BUTANAMIDE | butanamide, n-[(1s)-2-[[(7s)-6, 7-dihydro-5-(2-hydroxyethyl)-6-oxo-5h-pyrido[3, 2-a][3]benzazepin-7-yl]amino]-1-methyl-2-o

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Crenigacestat (LY3039478) is an oral Notch and gamma-secretase inhibitor with IC50 of 0.41 nM for Notch.

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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Product Properties

• ALogP: 1.395
• hba_count: 4
• HBD Count: 3
• Rotatable Bond: 8

Names and Identifiers

• Pubchem Sid: 504772006
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772006
• Canonical Smiles: CC(C(=O)NC1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)F
• IUPAC Name: 4,4,4-trifluoro-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
• InChIKey: YCBAQKQAINQRFW-UGSOOPFHSA-N
• INCHI: 1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)F
• Molecular Weight: 464.44
• Reaxy-Rn: 54940485
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54940485&ln=

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: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Benzazepines Azepines Pyridines and derivatives N-acyl amines Imidolactams Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Alkanolamines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Organofluorides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - 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 - Azepine - Fatty amide - N-acyl-amine - Pyridine - Benzenoid - Imidolactam - Fatty acyl - Tertiary carboxylic acid amide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactam - Organoheterocyclic compound - Azacycle - Alkanolamine - Organooxygen compound - Organic nitrogen compound - Alcohol - Organohalogen compound - Carbonyl group - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Organofluoride - Organonitrogen 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 92 mg/mL (198.08 mM); Ethanol: 92 mg/mL (198.08 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 92
• DMSO(mM) Max Solubility: 198.08802
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 464.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 464.167 Da
• Monoisotopic Mass: 464.167 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 720.000
• 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