PF-3084014 - Moligand™, ≥98% , Gamma-secretase inhibitor, CAS No.1290543-63-3, Gamma-secretase inhibitor

CAS: 1290543-63-3 Cat. No.: P127448 Formula: C₂₇H₄₁F₂N₅O Molecular Weight: 489.64 EC Number: 110-175-6

GRADE & PURITY Moligand™, ≥98%

Synonyms

NCGC00091375-02 | A11993 | A910640 | EX-A855 | PF3084014 | PF-3084014 | (S)-2-(((S)-6,8-Difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino)-N-(1-(2-methyl-1-(neopentylamino)propan-2-yl)-1H-imidazol-4-yl)pentanamide | 2-(5,7-difluoro-1,2,3,4-tetrahydronaphth

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

NCGC00091375-02 | A11993 | A910640 | EX-A855 | PF3084014 | PF-3084014 | (S)-2-(((S)-6,8-Difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino)-N-(1-(2-methyl-1-(neopentylamino)propan-2-yl)-1H-imidazol-4-yl)pentanamide | 2-(5,7-difluoro-1,2,3,4-tetrahydronaphth

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Description:
IC50 Value: 1.2 nM (whole-cell assay);6.2 nM (cell-free assay) [1]
PF-03084014 is a novel gamma-secretase inhibitor that reduces amyloid-beta (Abeta) production with an in vitro IC(50) of 1.2 nM (whole-cell assay) t

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%

Names and Identifiers

Pubchem Sid

504770696

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770696

Canonical Smiles

CCCC(C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C)NC2CCC3=C(C2)C(=CC(=C3)F)F

IUPAC Name

(2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]imidazol-4-yl]pentanamide

InChIKey

VFCRKLWBYMDAED-REWPJTCUSA-N

INCHI

1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1

Isomeric SMILES

CCC[C@@H](C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C)N[C@H]2CCC3=C(C2)C(=CC(=C3)F)F

Alternate CAS

1962925-29-6

Molecular Weight

489.64

Reaxy-Rn

12393278

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12393278&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 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Tetralins N-arylamides Aralkylamines N-substituted imidazoles Imidolactams Fatty amides Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Tetralin - N-arylamide - Aralkylamine - Aryl fluoride - Aryl halide - Fatty acyl - Fatty amide - Imidolactam - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Secondary aliphatic amine - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

GSAP Tchem Gamma-secretase-activating protein (3 Activities)

Discover Target: GSAP

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

Cavia porcellus (23802 Activities)

Explore this target

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 : ≥ 50 mg/mL (102.12 mM);H2O : < 0.1 mg/mL (insoluble)
• Molecular Weight: 489.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 489.328 Da
• Monoisotopic Mass: 489.328 Da
• Topological Polar Surface Area: 71.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 685.000
• 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