LUT014 - Moligand™, ≥97% , Inhibitor of B-Raf proto-oncogene; serine/threonine kinase, CAS No.2274819-46-2, Inhibitor of B-Raf proto-oncogene; serine/threonine kinase

CAS: 2274819-46-2 Cat. No.: L412553 分子式: C₂₇H₁₉F₃N₈O 分子量: 528.49

GRADE & PURITY Moligand™, ≥97%

Synonyms

SCHEMBL22356326 | MS-29779 | N5-(3-(9H-purin-6-yl)pyridin-2-yl)-6-methyl-N1-(3-(trifluoromethoxy)phenyl)isoquinoline-1,5-diamine | AC-35618 | D81245 | UNII-T4E4I523RY | 6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinol

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

LUT014 is an inhibitor of B-Raf with IC50 of 11.7 nM, and reduces dose-limiting acneiform lesions associated with EGFR Inhibitors treatment.

Specifications

同義語

SCHEMBL22356326 | MS-29779 | N5-(3-(9H-purin-6-yl)pyridin-2-yl)-6-methyl-N1-(3-(trifluoromethoxy)phenyl)isoquinoline-1,5-diamine | AC-35618 | D81245 | UNII-T4E4I523RY | 6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinol

仕様と純度

Moligand™, ≥97%

生化学的・生理学的メカニズム

LUT014 is an inhibitor of B-Raf with IC50 of 11.7 nM, and reduces dose-limiting acneiform lesions associated with EGFR Inhibitors treatment.

保管条件

Protected from light,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 B-Raf proto-oncogene; serine/threonine kinase

純度

≥97%

名前と識別子

• パブケム・シド: 528765312
• カノニカル・スマイル: CC1=C(C2=C(C=C1)C(=NC=C2)NC3=CC(=CC=C3)OC(F)(F)F)NC4=C(C=CC=N4)C5=C6C(=NC=N5)N=CN6
• IUPAC Name: 6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
• InChIKey: FZPYULHBUBXPIG-UHFFFAOYSA-N
• INCHI: 1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36)
• 異性体SMILES: CC1=C(C2=C(C=C1)C(=NC=C2)NC3=CC(=CC=C3)OC(F)(F)F)NC4=C(C=CC=N4)C5=C6C(=NC=N5)N=CN6
• 分子量: 528.49
• Reaxy-Rn: 35456397
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35456397&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpyrimidines
• Alternative Parents: Aminoquinolines and derivatives Isoquinolines and derivatives Purines and purine derivatives Phenoxy compounds Phenol ethers Aniline and substituted anilines Aminopyridines and derivatives Imidolactams Imidazoles Heteroaromatic compounds Trihalomethanes Secondary amines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpyrimidine - Aminoquinoline - Isoquinoline - Purine - Imidazopyrimidine - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Aminopyridine - Imidolactam - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Imidazole - Azole - Trihalomethane - Azacycle - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Halomethane - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
• 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）

BRAF Tclin Serine/threonine-protein kinase B-raf (0 Activities)

Discover Target: BRAF

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

化学的性質と物理的性質

• 感度: Light sensitive
• 分子量: 528.500 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 528.163 Da
• Monoisotopic Mass: 528.163 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 807.000
• 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