ARRY-380 - 10mM in DMSO , CAS No.937265-83-3

CAS: 937265-83-3 Cat. No.: A426997 Molecular Weight: 569.63 EC Number: 813-083-0

GRADE & PURITY 10mM in DMSO

Synonyms

BCP9000319 | NCGC00346672-01 | 4-quinazolinamine, 6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-n-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]- | J-519597 | MS-30296 | Arry380 | Arry-380 | NCGC00346672-06 | HMS3656B04 | s2752 | HE

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

The product is the analog of ARRY-380, ARRY-380 is a potent and selective HER2 inhibitor with IC50 of 8 nM, equipotent against truncated p95-HER2, 500-fold more selective for HER2 versus EGFR
A potent, selective, small-molecule tyrosine kinase HER2 inhibitor

Specifications

Synonyms

BCP9000319 | NCGC00346672-01 | 4-quinazolinamine, 6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-n-[3-methyl-4-([1, 2, 4]triazolo[1, 5-a]pyridin-7-yloxy)phenyl]- | J-519597 | MS-30296 | Arry380 | Arry-380 | NCGC00346672-06 | HMS3656B04 | s2752 | HE

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

ARRY-380 is an orally bioavailable inhibitor of the human epidermal growth factor receptor tyrosine kinase ErbB-2 (also called HER2) with potential antineoplastic activity. ErbB-2 inhibitor ARRY-380 selectively binds to and inhibits the p

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CNCCS(=O)(=O)C)OC5=CC6=NC=NN6C=C5
• IUPAC Name: 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
• InChIKey: QVMNYGOVNWWFKF-UHFFFAOYSA-N
• INCHI: 1S/C29H27N7O4S/c1-19-13-21(4-7-26(19)39-22-9-11-36-28(15-22)32-18-34-36)35-29-24-14-20(3-6-25(24)31-17-33-29)27-8-5-23(40-27)16-30-10-12-41(2,37)38/h3-9,11,13-15,17-18,30H,10,12,16H2,1-2H3,(H,31,33,35)
• Isomeric SMILES: CC1=C(C=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CNCCS(=O)(=O)C)OC5=CC6=NC=NN6C=C5
• Molecular Weight: 569.63
• Reaxy-Rn: 19178686
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19178686&ln=

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: Diarylethers Triazolopyridines Aniline and substituted anilines Phenoxy compounds Phenol ethers Aminopyrimidines and derivatives Toluenes Aralkylamines Pyridines and derivatives Imidolactams Heteroaromatic compounds Furans Triazoles Sulfones Oxacyclic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Quinazolinamine - Triazolopyridine - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Aminopyrimidine - Aralkylamine - Toluene - Monocyclic benzene moiety - Pyridine - Pyrimidine - Imidolactam - Benzenoid - Azole - Furan - Heteroaromatic compound - Sulfone - Sulfonyl - 1,2,4-triazole - Ether - Oxacycle - Azacycle - Secondary amine - Secondary aliphatic amine - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Amine - Organic oxygen compound - 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(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

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

• Molecular Weight: 569.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 569.185 Da
• Monoisotopic Mass: 569.185 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 954.000
• 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