nazartinib - Moligand™ , Epidermal growth factor receptor erbB1 inhibitor, CAS No.N612173, Epidermal growth factor receptor erbB1 inhibitor

CAS: N612173 Cat. No.: N612173 PubChem CID: 72703790

GRADE & PURITY Moligand™

Synonyms

N-(7-CHLORO-1-((3R)-1-((2E)-4-(DIMETHYLAMINO) BUT-2-ENOYL)AZEPAN-3-YL)-1HBENZIMIDAZOLOL-2-YL)-2-METHYLPYRIDINE-4-CARBOXAMIDE | D11430 | s7824 | A14416 | Nazartinib [USAN] | a-Hydroxypropionate | EX-A1640 | 4-PYRIDINECARBOXAMIDE, N-(7-CHLORO-1-((3R)-1-((2E

Storage

Room temperature

Specifications

Synonyme

N-(7-CHLORO-1-((3R)-1-((2E)-4-(DIMETHYLAMINO) BUT-2-ENOYL)AZEPAN-3-YL)-1HBENZIMIDAZOLOL-2-YL)-2-METHYLPYRIDINE-4-CARBOXAMIDE | D11430 | s7824 | A14416 | Nazartinib [USAN] | a-Hydroxypropionate | EX-A1640 | 4-PYRIDINECARBOXAMIDE, N-(7-CHLORO-1-((3R)-1-((2E

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Epidermal growth factor receptor erbB1 inhibitor

Namen und Kennungen

Kanonisches Lächeln

CN(C/C=C/C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(c2)C)nc2c1c(Cl)ccc2)C

IUPAC Name

N-{7-chloro-1-[(3R)-1-[(2E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-1H-1,3-benzodiazol-2-yl}-2-methylpyridine-4-carboxamide

InChIKey

IOMMMLWIABWRKL-WUTDNEBXSA-N

INCHI

1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1

Isomere SMILES

CC1=NC=CC(=C1)C(=O)NC2=NC3=C(N2[C@@H]4CCCCN(C4)C(=O)/C=C/CN(C)C)C(=CC=C3)Cl

PubChem CID

72703790

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Pyridinecarboxamides Azepanes Methylpyridines N-substituted imidazoles Aryl chlorides Benzenoids Heteroaromatic compounds Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Methylpyridine - Azepane - N-substituted imidazole - Aryl chloride - Aryl halide - Benzenoid - Pyridine - Imidazole - Heteroaromatic compound - Azole - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Carboxylic acid derivative - Amine - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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 (4 Activities)

Discover Target: EGFR

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

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

HepG2 (196354 Activities)

Explore this target

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

ERBB2 Tclin Epidermal growth factor receptor (487 Activities)

Discover Target: ERBB2

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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 495.000 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 494.22 Da
• Monoisotopic Mass: 494.22 Da
• Topological Polar Surface Area: 83.400 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 764.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is N612173. InChIKey IOMMMLWIABWRKL-WUTDNEBXSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.