Ulixertinib hydrochloride - ≥99% , CAS No.1956366-10-1

CAS: 1956366-10-1 Cat. No.: U649751 Molecular Weight: 469.8 PubChem CID: 71584481

GRADE & PURITY ≥99%

Synonyms

AC-35822 | Ulixertinib (hydrochloride) | Ulixertinib hydrochloride | 1956366-10-1 | 1H-Pyrrole-2-carboxamide, 4-(5-chloro-2-((1-methylethyl)amino)-4-pyridinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-, hydrochloride (1:1) | UNII-3K792HRQ8B | 3K792HRQ8B

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Ulixertinib hydrochloride (BVD-523 hydrochloride) is a potent, orally active, highly selective, ATP-competitive and reversible covalent inhibitor of ERK1/2 kinases, with an IC 50 of <0.3 nM against ERK2. Ulixertinib hydrochloride inhibits the phosphorylated ERK2 (pERK) and downstream kinase RSK (pRSK) in an A375 melanoma cell line.

In Vitro

Combined Ulixertinib (BVD-523; 10, 20, 30 μM; 48 hours) and VS-5584 treatment causes significant induction of cell death in human pancreatic cancer (HPAC) cells in PDAC cell lines BxPC-3, MIAPaCa-2, and CFPAC-1. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

AC-35822 | Ulixertinib (hydrochloride) | Ulixertinib hydrochloride | 1956366-10-1 | 1H-Pyrrole-2-carboxamide, 4-(5-chloro-2-((1-methylethyl)amino)-4-pyridinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-, hydrochloride (1:1) | UNII-3K792HRQ8B | 3K792HRQ8B

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Ulixertinib hydrochloride (BVD-523 hydrochloride) is a potent, orally active, highly selective, ATP-competitive and reversible covalent inhibitor of ERK1/2 kinases, with an IC 50 of <0.3 nM against ERK2 . Ulixertinib hydrochloride inhibits the phosphoryla

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)NC(CO)C3=CC(=CC=C3)Cl)Cl.Cl
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyridin-4-yl]-1H-pyrrole-2-carboxamide;hydrochloride
• InChIKey: DKGYQCPFBWFTHM-FSRHSHDFSA-N
• INCHI: 1S/C21H22Cl2N4O2.ClH/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13;/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);1H/t19-;/m1./s1
• Isomeric SMILES: CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)Cl.Cl
• Alternate CAS: 1956366-10-1
• PubChem CID: 71584481
• Molecular Weight: 469.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Pyrrole carboxamides Chlorobenzenes Aminopyridines and derivatives Substituted pyrroles Imidolactams Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Primary alcohols Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Aminopyridine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Imidolactam - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alcohol - Amine - Organic oxide - Hydrochloride - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide 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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (212.86 mM; Need ultrasonic) H2O : 0.1 mg/mL (0.21 mM; ultrasonic and warming and heat to 80°C)
• Molecular Weight: 469.800 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 468.089 Da
• Monoisotopic Mass: 468.089 Da
• Topological Polar Surface Area: 90.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 539.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

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