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 Molecular Weight: 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

Overview

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

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

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

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

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of B-Raf proto-oncogene; serine/threonine kinase

Purity

≥97%

Names and Identifiers

• Canonical 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
• 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)
• Isomeric 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
• Molecular Weight: 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
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 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