PP58 - Moligand™, ≥99% , CAS No.212391-58-7

CAS: 212391-58-7 Cat. No.: P649798 Formula: C₂₂H₁₉Cl₂N₅O₂ Molecular Weight: 456.32

GRADE & PURITY Moligand™, ≥99%

Synonyms

2-((4-(2-Aminoethoxy)phenyl)amino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-((4-(2-Aminoethoxy)phenyl)amino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

PP58 is a pyrido[2,3-d]pyrimidine-based compound that inhibits PDGFR , FGFR and Src family activities with nanomolar IC 50 values.

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

≥99%

Names and Identifiers

Canonical Smiles

CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC=C(C=C4)OCCN

IUPAC Name

2-[4-(2-aminoethoxy)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one

InChIKey

MAXZESONWXTISA-UHFFFAOYSA-N

INCHI

1S/C22H19Cl2N5O2/c1-29-20-13(11-16(21(29)30)19-17(23)3-2-4-18(19)24)12-26-22(28-20)27-14-5-7-15(8-6-14)31-10-9-25/h2-8,11-12H,9-10,25H2,1H3,(H,26,27,28)

Isomeric SMILES

CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC=C(C=C4)OCCN

Molecular Weight

456.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyrido[2,3-d]pyrimidines Phenoxy compounds Phenol ethers Aniline and substituted anilines Dichlorobenzenes Pyridinones Alkyl aryl ethers Aminopyrimidines and derivatives Aryl chlorides Heteroaromatic compounds Lactams Azacyclic compounds Organochlorides Monoalkylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyridine - Pyridopyrimidine - Pyrido[2,3-d]pyrimidine - 1,3-dichlorobenzene - Phenol ether - Phenoxy compound - Aniline or substituted anilines - Aminopyrimidine - Pyridinone - Chlorobenzene - Alkyl aryl ether - Halobenzene - Benzenoid - Pyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Lactam - Azacycle - Ether - Organic oxygen compound - Primary aliphatic amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN 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

Associated Targets(Human)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)

Discover Target: PDGFRB

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

FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)

Discover Target: FGFR1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 62.5 mg/mL (136.97 mM; Need ultrasonic)
• Molecular Weight: 456.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 455.092 Da
• Monoisotopic Mass: 455.092 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 648.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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