BDTX-189 - Moligand™, 10mM in DMSO , Epidermal growth factor receptor erbB1 negative allosteric modulator, CAS No.2414572-47-5, Epidermal growth factor receptor erbB1 negative allosteric modulator

CAS: 2414572-47-5 Cat. No.: B422804 Fórmula: C₂₉H₂₉ClN₆O₄ Peso molecular: 561.03

CALIDAD & PUREZA Moligand™, 10mM in DMSO

Synonyms

HY-136789 | 2-Propenamide, N-[4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-7-[2-(4-morpholinyl)ethoxy]-6-quinazolinyl]- | s9786 | Tuxobertinib [USAN] | GTPL11676 | N-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-7-(2-morpholinoethoxy)quinazolin-6

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

BDTX-189 is a potent and selective inhibitor of allostericEGFRandHER2oncogenic mutations with Kd of 0.2 nM, 0.76 nM, 13 nM and 1.2 nM for EGFR, HER2,BLKandRIPK2, reapectively. BDTX-189 exhibits anticancer activity.

Targets

EGFR (Cell-free assay); HER2 (Cell-free assay); RIPK2 (Cell-free assay); BLK (Cell-free assay) 0.2 nM(Kd); 0.76 nM(Kd); 1.2 nM(Kd); 13 nM(Kd)

In vitro

BDTX-189 is a potent, selective, irreversible active site inhibitor of the ERBB allosteric mutant oncogene family. BDTX-189 achieves a superior selectivity profile in cell-based assays.

In vivo

BDTX-189 is differentiated by potent, sustained inactivation of multiple allosteric ERBB mutants in vivo. BDTX-189 achieves dose-dependent regression of allosteric HER2 and EGFR tumors at well-tolerated doses.

Cell Research(from reference)

Cell lines：A431 cells, H292 cells 

Incubation Time：0-24 h 

Especificaciones

Sinónimos

HY-136789 | 2-Propenamide, N-[4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-7-[2-(4-morpholinyl)ethoxy]-6-quinazolinyl]- | s9786 | Tuxobertinib [USAN] | GTPL11676 | N-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-7-(2-morpholinoethoxy)quinazolin-6

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

BDTX-189 is a potent and selective inhibitor of allosteric EGFR and HER2 oncogenic mutations with Kd of 0.2 nM, 0.76 nM, 13 nM and 1.2 nM for EGFR, HER2, BLK and RIPK2, reapectively. BDTX-189 exhibits anticancer activity.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR, NEGATIVE ALLOSTERIC MODULATOR

Mecanismo de acción

Epidermal growth factor receptor erbB1 negative allosteric modulator

Propiedades del producto

ALogP

4.401

hba_count

7

Recuento HBD

2

Enlace rotable

11

Nombres e identificadores

Pubchem Sid

528763410

Sonrisas canónicas

C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)OCCN5CCOCC5

IUPAC Name

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide

InChIKey

HIBPKFXWOPYJPZ-UHFFFAOYSA-N

INCHI

1S/C29H29ClN6O4/c1-2-28(37)35-25-16-22-24(17-27(25)39-14-11-36-9-12-38-13-10-36)32-19-33-29(22)34-20-6-7-26(23(30)15-20)40-18-21-5-3-4-8-31-21/h2-8,15-17,19H,1,9-14,18H2,(H,35,37)(H,32,33,34)

Isómeros SMILES

C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)OCCN5CCOCC5

Peso molecular

561.03

Reaxy-Rn

36046686

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36046686&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Phenoxy compounds Phenol ethers N-arylamides Chlorobenzenes Alkyl aryl ethers 2-halopyridines Pyrimidines and pyrimidine derivatives Morpholines Imidolactams Heteroaromatic compounds Trialkylamines Amino acids and derivatives Secondary amines Oxacyclic compounds Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Phenoxy compound - N-arylamide - Phenol ether - 2-halopyridine - Halobenzene - Chlorobenzene - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Pyridine - Oxazinane - Morpholine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Secondary amine - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

ERBB2 Tclin Receptor tyrosine-protein kinase erbB-2 (0 Activities)

Discover Target: ERBB2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

EGFR Tclin Epidermal growth factor receptor (0 Activities)

Discover Target: EGFR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 100
• DMSO (mM) Solubilidad máxima: 178.243587686933
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 561.000 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 560.194 Da
• Monoisotopic Mass: 560.194 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 804.000
• 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