RVX-297 - Moligand™,≥96% , CAS No.1044871-04-6

CAS: 1044871-04-6 Cat. No.: R647899 Molecular Weight: 423.50 PubChem CID: 135567084

GRADE & PURITY Moligand™, ≥96%

Synonyms

2-(3,5-Dimethyl-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-5,7-dimethoxyquinazolin-4(3H)-one

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

RVX-297 is a potent, BET bromodomain inhibitor with selectivity for BD2. RVX-297 shows IC50s of 0.08, 0.05, and 0.02 μM for BRD2(BD2), BRD3(BD2), and BRD4(BD2), respectively. RVX-297 suppresses inflammatory gene expression in multiple immune cell types. RVX-297 is effective in acute inflammation and autoimmunity models.

Specifications

Synonyms

2-(3, 5-Dimethyl-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-5, 7-dimethoxyquinazolin-4(3H)-one

Specifications & Purity

Moligand™, ≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1OCCN2CCCC2)C)C3=NC4=C(C(=CC(=C4)OC)OC)C(=O)N3
• IUPAC Name: 2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-dimethoxy-3H-quinazolin-4-one
• InChIKey: PQZDYFRDRHRZGF-UHFFFAOYSA-N
• INCHI: 1S/C24H29N3O4/c1-15-11-17(12-16(2)22(15)31-10-9-27-7-5-6-8-27)23-25-19-13-18(29-3)14-20(30-4)21(19)24(28)26-23/h11-14H,5-10H2,1-4H3,(H,25,26,28)
• Isomeric SMILES: CC1=CC(=CC(=C1OCCN2CCCC2)C)C3=NC4=C(C(=CC(=C4)OC)OC)C(=O)N3
• PubChem CID: 135567084
• MeSH Entry Terms: RVX-297
• Molecular Weight: 423.50

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: m-Xylenes Phenoxy compounds Anisoles Pyrimidones Alkyl aryl ethers N-alkylpyrrolidines Vinylogous esters Vinylogous amides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Phenoxy compound - Anisole - M-xylene - Xylene - Phenol ether - Alkyl aryl ether - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - N-alkylpyrrolidine - Benzenoid - Heteroaromatic compound - Pyrrolidine - Vinylogous ester - Vinylogous amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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)

BRD4 Tchem Bromodomain-containing protein 4 (1 Activities)

Discover Target: BRD4

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IL1B Tclin Interleukin-1 beta (9 Activities)

Discover Target: IL1B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (118.06 mM; Need ultrasonic)
• Molecular Weight: 423.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 423.216 Da
• Monoisotopic Mass: 423.216 Da
• Topological Polar Surface Area: 72.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 639.000
• 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