BRD-K98645985 - ≥99% , CAS No.1357647-78-9

CAS: 1357647-78-9 Cat. No.: B647883 Molecular Weight: 573.73 PubChem CID: 54633693

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BRD-K98645985 is a BAF (mammalian SWI/SNF) transcriptional repression inhibitor with an EC 50 of ~2.37 µM. BRD-K98645985 binds ARID1A-specific BAF complexes, prevents nucleosomal positioning, and potently reverses HIV-1 latency, without T cell activation or toxicity

In Vitro

BRD-K98645985 (30 µM; 18 hours) treatment shows a 5-fold increase in Bmi1 , 2.6-fold increase in Ring1 , and 3.3-fold decrease in Fgf4. BRD-K98645985 treatment shows a concentration dependent latency reversal in J-Lat T-cell line models. BRD-K98645985 can be combined with other LRAs to improve reservoir targeting. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:BAF transcriptional repression 2.37 μM (EC 50 ) HIV-1

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

BRD-K98645985 is a BAF (mammalian SWI/SNF) transcriptional repression inhibitor with an EC 50 of ~2.37 µM. BRD-K98645985 binds ARID1A-specific BAF complexes, prevents nucleosomal positioning, and potently reverses HIV-1 latency, without T cell activation

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.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1CN(C(COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(CC1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4
• IUPAC Name: 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
• InChIKey: DZGZFXRKNSZUSK-MKGJDZFWSA-N
• INCHI: 1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24-,31-/m0/s1
• Isomeric SMILES: C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4
• PubChem CID: 54633693
• Molecular Weight: 573.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Macrolactams

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Phenylpyridines Benzylamines Phenylmethylamines Alkyl aryl ethers Aralkylamines Heteroaromatic compounds Tertiary carboxylic acid amides Ureas Amino acids and derivatives Lactams Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Macrolactam - 2-phenylpyridine - Benzylamine - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Urea - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Amine - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 250 mg/mL (435.75 mM; Need ultrasonic)
• Molecular Weight: 573.700 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 573.332 Da
• Monoisotopic Mass: 573.332 Da
• Topological Polar Surface Area: 96.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 850.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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