exarafenib - Moligand™, ≥98% , Inhibitor of Raf-1 proto-oncogene; serine/threonine kinase, CAS No.2639957-39-2, Inhibitor of Raf-1 proto-oncogene; serine/threonine kinase

CAS: 2639957-39-2 Cat. No.: E610261 Molecular Weight: 521.58 PubChem CID: 156297592

GRADE & PURITY Moligand™, ≥98%

Synonyms

KIN-2787 | KIN-002787 | RAF/KIN_2787

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Exarafenib (RAF/KIN_2787) is an orally-available, selective pan-RAF inhibitor. Exarafenib is effective in RAF-dependent cancers, including all classes of BRAF alterations. Exarafenib suppresses MAPK signaling in RAF-dependent melanoma cell lines. Exarafenib has anticancer activity.

Specifications

Synonyms

KIN-2787 | KIN-002787 | RAF/KIN_2787

Specifications & Purity

Moligand™, ≥98%

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 Raf-1 proto-oncogene; serine/threonine kinase

Purity

≥98%

Names and Identifiers

• Canonical Smiles: Cc1c(cc(cc1)NC(=O)N1CC[C@H](C1)CC(F)(F)F)c1cc(nc(c1)N1CCOCC1)N[C@H](C)CO
• IUPAC Name: (3S)-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• InChIKey: GZMYLSJUNSCMTD-MOPGFXCFSA-N
• INCHI: 1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1
• Isomeric SMILES: CC1=C(C=C(C=C1)NC(=O)N2CC[C@H](C2)CC(F)(F)F)C3=CC(=NC(=C3)N4CCOCC4)N[C@H](C)CO
• PubChem CID: 156297592
• Molecular Weight: 521.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Pyrrolidinecarboxamides Polyhalopyridines Dialkylarylamines Secondary alkylarylamines Methylpyridines Hydroxypyridines Aminopyridines and derivatives 2-halopyridines Morpholines Imidolactams Heteroaromatic compounds Organic carbonic acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alcohols and polyols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Pyrrolidine-1-carboxamide - Pyrrolidine carboxylic acid or derivatives - 2-halopyridine - Methylpyridine - Hydroxypyridine - Secondary aliphatic/aromatic amine - Aminopyridine - Imidolactam - Pyridine - Oxazinane - Morpholine - Heteroaromatic compound - Pyrrolidine - Tertiary amine - Carbonic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

Associated Targets(Human)

RAF1 Tclin RAF proto-oncogene serine/threonine-protein kinase (0 Activities)

Discover Target: RAF1

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

Chemical and Physical Properties

• Solubility: DMSO: 50 mg/mL (95.86 mM), Sonication is recommended.
• Sensitivity: Light sensitive;Moisture sensitive
• Molecular Weight: 521.600 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 521.261 Da
• Monoisotopic Mass: 521.261 Da
• Topological Polar Surface Area: 90.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 739.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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