BMS-794833 - Moligand™, ≥98% , Inhibitor of MER proto-oncogene; tyrosine kinase, CAS No.1174046-72-0, Inhibitor of MER proto-oncogene; tyrosine kinase

CAS: 1174046-72-0 Cat. No.: B129768 分子式: C₂₃H₁₅ClF₂N₄O₃ 分子量: 468.84

GRADE & PURITY Moligand™, ≥98%

Synonyms

SCHEMBL13770016 | J-690046 | HY-10497 | AC-32814 | BDBM50146164 | BMS 794833 | 1174046-72-0 | SMR004702756 | metatinib | UNII-SAY8KVM4HU | 4,4'-Oxydianiline, 97% | E0X | 1,1-Oxybisbenzene | SB16591 | MLS006010952 | S2201 | SCHEMBL700499 | DTXSID30657662 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

SCHEMBL13770016 | J-690046 | HY-10497 | AC-32814 | BDBM50146164 | BMS 794833 | 1174046-72-0 | SMR004702756 | metatinib | UNII-SAY8KVM4HU | 4,4'-Oxydianiline, 97% | E0X | 1,1-Oxybisbenzene | SB16591 | MLS006010952 | S2201 | SCHEMBL700499 | DTXSID30657662 |

仕様と純度

Moligand™, ≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of MER proto-oncogene; tyrosine kinase

純度

≥98%

名前と識別子

• パブケム・シド: 504770289
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504770289
• カノニカル・スマイル: C1=CC(=CC=C1C2=CNC=C(C2=O)C(=O)NC3=CC(=C(C=C3)OC4=C(C(=NC=C4)N)Cl)F)F
• IUPAC Name: N-[4-(2-amino-3-chloropyridin-4-yl)oxy-3-fluorophenyl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide
• InChIKey: PDYXPCKITKHFOZ-UHFFFAOYSA-N
• INCHI: 1S/C23H15ClF2N4O3/c24-20-19(7-8-29-22(20)27)33-18-6-5-14(9-17(18)26)30-23(32)16-11-28-10-15(21(16)31)12-1-3-13(25)4-2-12/h1-11H,(H2,27,29)(H,28,31)(H,30,32)
• 異性体SMILES: C1=CC(=CC=C1C2=CNC=C(C2=O)C(=O)NC3=CC(=C(C=C3)OC4=C(C(=NC=C4)N)Cl)F)F
• 代替CAS番号: 1174046-72-0
• MeSH用語: BMS794833;N-(4-((2-amino-3-chloropyridin-4-yl)oxy)-3-fluorophenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• 分子量: 468.84
• Reaxy-Rn: 19432284
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19432284&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylpyridines Diarylethers Nicotinamides Phenoxy compounds Phenol ethers Aminopyridines and derivatives Dihydropyridines Fluorobenzenes Aryl chlorides Aryl fluorides Imidolactams Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Cyclic ketones Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organofluorides Primary amines Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - 3-phenylpyridine - Diaryl ether - Nicotinamide - Pyridine carboxylic acid or derivatives - Phenoxy compound - Phenol ether - Aminopyridine - Dihydropyridine - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Hydropyridine - Imidolactam - Pyridine - Vinylogous amide - Heteroaromatic compound - Cyclic ketone - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Azacycle - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organochloride - Organic nitrogen compound - Organofluoride - Primary amine - Hydrocarbon derivative - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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

関連ターゲット（人間）

MET Tclin Hepatocyte growth factor receptor (1 Activities)

Discover Target: MET

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

MERTK Tchem Tyrosine-protein kinase Mer (0 Activities)

Discover Target: MERTK

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

KDR Tclin Vascular endothelial growth factor receptor 2 (1 Activities)

Discover Target: KDR

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

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

MST1R Tchem Macrophage-stimulating protein receptor (2327 Activities)

Discover Target: MST1R

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

MET Tclin Hepatocyte growth factor receptor (10718 Activities)

Discover Target: MET

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)

Discover Target: YES1

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

AXL Tchem Tyrosine-protein kinase receptor UFO (3469 Activities)

Discover Target: AXL

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

関連ターゲット（非人間）

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO 94 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• 分子量: 468.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 468.08 Da
• Monoisotopic Mass: 468.08 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 803.000
• 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