JWG-071 - Moligand™,≥99% , CAS No.2250323-50-1

CAS: 2250323-50-1 Cat. No.: J649390 Molecular Weight: 612.76 PubChem CID: 131842089

GRADE & PURITY Moligand™, ≥99%

Synonyms

11-(sec-Butyl)-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

JWG-071 is the kinase-selective chemical probe for ERK5. JWG-071 inhibits ERK5 and LRRK2 with IC50 values of 88nM and 109 nM, respectively

Specifications

Synonyms

11-(sec-Butyl)-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5-methyl-5, 11-dihydro-6H-benzo[e]pyrimido[5, 4-b][1, 4]diazepin-6-one

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

JWG-071 is the first reported kinase-selective chemical probe for ERK5 . JWG-071 improves ERK5 activity and BRD4 selectivity. JWG-071 will be a much-needed chemical probe for deconvoluting ERK5 and BRD4 pharmacology.

Storage

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCC(C)N1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=C(C=C(C=C4)C(=O)N5CCC(CC5)N6CCN(CC6)C)OC)C
• IUPAC Name: 11-butan-2-yl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• InChIKey: ACWOMSOYIIVIRV-UHFFFAOYSA-N
• INCHI: 1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)
• PubChem CID: 131842089
• Molecular Weight: 612.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Alkyldiarylamines Pyrimidodiazepines 1,4-benzodiazepines Methoxyanilines Benzamides Phenoxy compounds Methoxybenzenes Anisoles N-methylpiperazines Aminopyrimidines and derivatives Aminopiperidines Alkyl aryl ethers 1,4-diazepines Imidolactams Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Lactams Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzoylpiperidine - N-benzoylpiperidine - Alkyldiarylamine - 1,4-benzodiazepine - Pyrimidodiazepine - Benzodiazepine - Methoxyaniline - N-acyl-piperidine - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Anisole - N-alkylpiperazine - N-methylpiperazine - Aminopyrimidine - 4-aminopiperidine - Alkyl aryl ether - Para-diazepine - Imidolactam - Pyrimidine - Piperidine - Piperazine - 1,4-diazinane - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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 (163.20 mM; Need ultrasonic)
• Molecular Weight: 612.800 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 612.354 Da
• Monoisotopic Mass: 612.354 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1000.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1