RO4929097 - Moligand™, ≥98% , Gamma-secretase inhibitor, CAS No.847925-91-1, Gamma-secretase inhibitor

CAS: 847925-91-1 Cat. No.: R127403 Molecular Weight: 469.4 PubChem CID: 49867930

GRADE & PURITY Moligand™, ≥98%

Synonyms

NCGC00263162-01 | Propanediamide, N-((7S)-6,7-dihydro-6-oxo-5H-dibenz(b,d)azepin-7-yl)-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)- | J-523360 | KK8645V7LE | 2,2-dimethyl-N-[(10S)-9-oxo-8-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

NCGC00263162-01 | Propanediamide, N-((7S)-6, 7-dihydro-6-oxo-5H-dibenz(b, d)azepin-7-yl)-2, 2-dimethyl-N'-(2, 2, 3, 3, 3-pentafluoropropyl)- | J-523360 | KK8645V7LE | 2, 2-dimethyl-N-[(10S)-9-oxo-8-azatricyclo[9.4.0.02, 7]pentadeca-1(15), 2, 4, 6, 11, 13-hexaen-10-yl]-

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

RO4929097 is an orally bioavailable, small-molecule gamma secretase (GS) inhibitor with an IC50 of 4 nM. It binds to GS and blocks activation of Notch receptors, which may inhibit tumor cell proliferation. RO4929097 inhibits Notch process

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

Mechanism of action

Gamma-secretase inhibitor

Purity

≥98%

Product Properties

• ALogP: 4.6

Names and Identifiers

• Pubchem Sid: 504770956
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770956
• Canonical Smiles: CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3NC1=O
• IUPAC Name: 2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
• InChIKey: OJPLJFIFUQPSJR-INIZCTEOSA-N
• INCHI: 1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1
• Isomeric SMILES: CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3NC1=O
• PubChem CID: 49867930
• Molecular Weight: 469.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines
      • Subclass Dibenzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Dibenzazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzazepines
• Alternative Parents: N-acyl-alpha amino acids and derivatives Azepines Benzenoids Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzazepine - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Azepine - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Alkyl fluoride - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
• External Descriptors: organofluorine compound - dicarboxylic acid diamide - lactam - dibenzoazepine

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)

PSEN1 Tchem Presenilin-1 (1 Activities)

Discover Target: PSEN1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

A549 (127892 Activities)

Explore this target

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

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 94 mg/mL Water <1 mg/mL Ethanol 16 mg/mL
• Molecular Weight: 469.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 469.142 Da
• Monoisotopic Mass: 469.142 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 771.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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