ZM 323881 HCl - Moligand™,≥98% , CAS No.193000-39-4

CAS: 193000-39-4 Cat. No.: Z129761 Molecular Weight: 411.86 EC Number: 110-744-9

GRADE & PURITY Moligand™, ≥98%

Synonyms

5-((7-Benzyloxyquinazolin-4-yl)amino)-4-fluoro-2-methylphenol hydrochloride | ZM-323881 hydrochloride

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-((7-Benzyloxyquinazolin-4-yl)amino)-4-fluoro-2-methylphenol hydrochloride | ZM-323881 hydrochloride

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent and selective inhibitor of human vascular endothelial growth factor receptor 2 (VEGFR-2/KDR) activity. Selectively inhibits VEGFR-2 (IC50= 2 nM) over VEGFR-1 and a range of other receptor tyrosine kinases such as PDGFRβ, FGFR1, EGFR and erbB2 (IC50

Storage

Store at -20°C, Argon charged

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

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1O)NC2=NC=NC3=C2C=CC(=C3)OCC4=CC=CC=C4)F.Cl
• IUPAC Name: 4-fluoro-2-methyl-5-[(7-phenylmethoxyquinazolin-4-yl)amino]phenol;hydrochloride
• InChIKey: AVRHWGLIYGJSOD-UHFFFAOYSA-N
• INCHI: 1S/C22H18FN3O2.ClH/c1-14-9-18(23)20(11-21(14)27)26-22-17-8-7-16(10-19(17)24-13-25-22)28-12-15-5-3-2-4-6-15;/h2-11,13,27H,12H2,1H3,(H,24,25,26);1H
• Isomeric SMILES: CC1=CC(=C(C=C1O)NC2=NC=NC3=C2C=CC(=C3)OCC4=CC=CC=C4)F.Cl
• Alternate CAS: 193001-14-8
• Molecular Weight: 411.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: m-Aminophenols P-fluorophenols Ortho cresols Aniline and substituted anilines Toluenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aminopyrimidines and derivatives Fluorobenzenes Imidolactams Aryl fluorides Heteroaromatic compounds Azacyclic compounds Secondary amines Hydrochlorides Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - M-aminophenol - Aminophenol - 4-halophenol - O-cresol - Aniline or substituted anilines - 4-fluorophenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aminopyrimidine - Halobenzene - Phenol - Toluene - Fluorobenzene - Aryl fluoride - Benzenoid - Pyrimidine - Imidolactam - Monocyclic benzene moiety - Aryl halide - Heteroaromatic compound - Azacycle - Ether - Secondary amine - Organooxygen compound - Organic oxygen compound - Amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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)

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

Associated Targets(non-human)

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: Solvent:DMSO, Max Conc. mg/mL: 20.59, Max Conc. mM: 50
• Sensitivity: Moisture sensitive
• Molecular Weight: 411.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 411.115 Da
• Monoisotopic Mass: 411.115 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 490.000
• 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: 2

XLogP3