AWZ1066S , CAS No.2239272-16-1

CAS: 2239272-16-1 Cat. No.: A412552 Molecular Weight: 404.4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

AWZ1066S is a highly specific anti-Wolbachia drug candidate for a short-course treatment of filariasis with EC50 of 2.5 nM in cell-based assay.

Specifications

Biochemical and Physiological Mechanisms

AWZ1066S is a highly specific anti-Wolbachia drug candidate for a short-course treatment of filariasis with EC50 of 2.5 nM in cell-based assay.

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: CC1COCCN1C2=NC3=C(C=CC=N3)C(=N2)NCC4=C(N=CC=C4)C(F)(F)F
• IUPAC Name: 2-[(3S)-3-methylmorpholin-4-yl]-N-[[2-(trifluoromethyl)pyridin-3-yl]methyl]pyrido[2,3-d]pyrimidin-4-amine
• InChIKey: IZFVCNUAPFSNCO-LBPRGKRZSA-N
• INCHI: 1S/C19H19F3N6O/c1-12-11-29-9-8-28(12)18-26-16-14(5-3-7-24-16)17(27-18)25-10-13-4-2-6-23-15(13)19(20,21)22/h2-7,12H,8-11H2,1H3,(H,24,25,26,27)/t12-/m0/s1
• Molecular Weight: 404.4
• Reaxy-Rn: 33234539
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33234539&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines
      • Subclass Pyrido[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Pyrido[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[2,3-d]pyrimidines
• Alternative Parents: Polyhalopyridines Dialkylarylamines Secondary alkylarylamines Methylpyridines Aminopyrimidines and derivatives 2-halopyridines Morpholines Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Carboximidamides Azacyclic compounds Amidines Aldimines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[2,3-d]pyrimidine - Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halopyridine - Methylpyridine - Secondary aliphatic/aromatic amine - Aminopyrimidine - Imidolactam - Pyrimidine - Pyridine - Oxazinane - Morpholine - Heteroaromatic compound - Tertiary amine - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Ether - Dialkyl ether - Amidine - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. These are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.
• 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

Chemical and Physical Properties

• Molecular Weight: 404.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 404.157 Da
• Monoisotopic Mass: 404.157 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 539.000
• 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