PF-06663195 , CAS No.1621585-22-5

CAS: 1621585-22-5 Cat. No.: P1445094 Molecular Weight: 397.41 EC Number: 109-886-4 PubChem CID: 76955651

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PF-06663195 is a β-secretase ( BACE1 ) inhibitor, with BACE1 CFA and BACE1 WCA IC 50 values of 53 and 15 nM, respectively. PF-06663195 can be used for Alzheimer's disease research.

Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=NOC(=C1)C2CC3C(SC(=NC3(CO2)C4=C(C=C(C=C4)F)F)N)CF
• IUPAC Name: (4S,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-(fluoromethyl)-6-(3-methyl-1,2-oxazol-5-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
• InChIKey: JIAYOIBUKDISBO-IYPIGGPWSA-N
• INCHI: 1S/C18H18F3N3O2S/c1-9-4-15(26-24-9)14-6-12-16(7-19)27-17(22)23-18(12,8-25-14)11-3-2-10(20)5-13(11)21/h2-5,12,14,16H,6-8H2,1H3,(H2,22,23)/t12-,14+,16+,18+/m0/s1
• Isomeric SMILES: CC1=NOC(=C1)[C@H]2C[C@H]3[C@H](SC(=N[C@]3(CO2)C4=C(C=C(C=C4)F)F)N)CF
• PubChem CID: 76955651
• Molecular Weight: 397.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Oxanes Aryl fluorides 1,3-thiazines Isoxazoles Heteroaromatic compounds Isothioureas Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Carboximidamides Azacyclic compounds Organofluorides Hydrocarbon derivatives Amines Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorobenzene - Meta-thiazine - Aryl fluoride - Aryl halide - Oxane - Heteroaromatic compound - Azole - Isoxazole - Isothiourea - Oxacycle - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Amine - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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