EGFR-IN-7 - ≥98% , CAS No.2267329-76-8

CAS: 2267329-76-8 Cat. No.: E401064 Summenformel: C₃₂H₄₁BrN₉O₂P Molekulargewicht: 694.60

GRADE & PURITY ≥98%

Synonyms

TQB3804

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

TQB3804

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504773543
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773543
• Kanonisches Lächeln: CC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)C)OC)NC4=NC=C(C(=N4)NC5=C(C6=NC=CN=C6C=C5)P(=O)(C)C)Br
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• InChIKey: ZYSKXRAGBGLELB-UHFFFAOYSA-N
• INCHI: 1S/C32H41BrN9O2P/c1-21-18-26(28(44-3)19-27(21)42-12-8-22(9-13-42)41-16-14-40(2)15-17-41)38-32-36-20-23(33)31(39-32)37-25-7-6-24-29(35-11-10-34-24)30(25)45(4,5)43/h6-7,10-11,18-20,22H,8-9,12-17H2,1-5H3,(H2,36,37,38,39)
• Isomere SMILES: CC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)C)OC)NC4=NC=C(C(=N4)NC5=C(C6=NC=CN=C6C=C5)P(=O)(C)C)Br
• Molekulargewicht: 694.60
• Reaxy-Rn: 36298240
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36298240&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Quinoxalines Aminophenyl ethers Phenoxy compounds O-quinonimines Methoxybenzenes Dialkylarylamines Anisoles Aniline and substituted anilines N-methylpiperazines Halopyrimidines Aminopiperidines Alkyl aryl ethers Pyrazines Imidolactams Secondary ketimines Organophosphine oxides Heteroaromatic compounds Trialkylamines Vinyl bromides Secondary amines Propargyl-type 1,3-dipolar organic compounds Enamines Carboximidamides Bromoalkenes Azacyclic compounds Amidines Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Diazanaphthalene - Quinoxaline - Aminophenyl ether - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Quinonimine - Phenol ether - O-quinonimine - Anisole - N-alkylpiperazine - N-methylpiperazine - Halopyrimidine - 4-aminopiperidine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Pyrazine - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Secondary ketimine - Organophosphine oxide - Tertiary aliphatic amine - Tertiary amine - Ketimine - Azacycle - Bromoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl halide - Vinyl bromide - Secondary amine - Ether - Enamine - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Imine - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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

Zugehörige Ziele (menschlich)

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

NCI-H1975 (4994 Activities)

Explore this target

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Zugehörige Ziele (nicht menschlich)

BaF3 (4657 Activities)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO, highest concentration (mg/mL): 4, highest concentration (mM): 5.76, insoluble in water and ethanol
• Molekulargewicht: 694.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 693.23 Da
• Monoisotopic Mass: 693.23 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 994.000
• 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