BI 894999 - ≥98% , CAS No.1660117-38-3

CAS: 1660117-38-3 Cat. No.: B414067 Molecular Weight: 429.51 PubChem CID: 90647162

GRADE & PURITY ≥98%

Synonyms

3(2H)-Pyridazinone, 2,4-dimethyl-6-[1-[(1S)-1-phenylethyl]-6-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]- | BI-898999 | US9296748, II-25 | s8574 | 1660117-38-3 | BI 894999 | (S)-2,4-Dimethyl-6-(1-(1-phenylethyl)-6-(tetrahydro-2H-pyran-4-yl)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

BI 894999 BI 894999 is a potent and selective BET inhibitor with IC50 of 5 nM and 41 nM for the binding of BRD4-BD1 and BRD4-BD2 to acetylated histones, respectively. BI 894999 is highly selective for BRD2/3/4 and BRDT (Kd of 0.49-1.6 nM), with at least a 200-fold selectivity vs. BRD4-BD1.

Targets

BET ; BRD4-BD1 (Cell-free assay); BRD4-BD2 (Cell-free assay) ; 5 nM; 41 nM

In vitro

BI 894999 is highly active in AML cell lines, primary patient samples. BI 894999 targets super-enhancer-regulated oncogenes and other lineage-specific factors, which are involved in the maintenance of the disease state.

In vivo

BI 894999 is active as monotherapy in AML xenografts, and in addition leads to strongly enhanced antitumor effects in combination with CDK9 inhibitors.

Cell Research(from reference)

Cell lines：MV-4-11B, THP-1, MOLM-13 

Concentrations：10 nM, 100 nM, various concentrations 

Incubation Time：4h, 24h, 79 h, 96 h 

Specifications

Synonyms

3(2H)-Pyridazinone, 2, 4-dimethyl-6-[1-[(1S)-1-phenylethyl]-6-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4, 5-c]pyridin-2-yl]- | BI-898999 | US9296748, II-25 | s8574 | 1660117-38-3 | BI 894999 | (S)-2, 4-Dimethyl-6-(1-(1-phenylethyl)-6-(tetrahydro-2H-pyran-4-yl)-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

BI 894999 is a potent and selective BET inhibitor with IC50 of 5 nM and 41 nM for the binding of BRD4-BD1 and BRD4-BD2 to acetylated histones, respectively. BI 894999 is highly selective for BRD2/3/4 and BRDT (Kd of 0.49-1.6\u2009nM), with at least a 200-

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

≥98%

Product Properties

• ALogP: 3.677
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 504772619
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772619
• Canonical Smiles: CC1=CC(=NN(C1=O)C)C2=NC3=CN=C(C=C3N2C(C)C4=CC=CC=C4)C5CCOCC5
• IUPAC Name: 2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1S)-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one
• InChIKey: QNFGQQDKBYVNAS-KRWDZBQOSA-N
• INCHI: 1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1
• Isomeric SMILES: CC1=CC(=NN(C1=O)C)C2=NC3=CN=C(C=C3N2[C@@H](C)C4=CC=CC=C4)C5CCOCC5
• PubChem CID: 90647162
• Molecular Weight: 429.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines
      • Subclass Imidazo-[4,5-c]pyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Imidazo-[4,5-c]pyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazo-[4,5-c]pyridines
• Alternative Parents: Pyridazinones Pyridines and derivatives Oxanes N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo-[4,5-c]pyridine - Pyridazinone - Monocyclic benzene moiety - N-substituted imidazole - Oxane - Pyridazine - Pyridine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Lactam - Ether - Dialkyl ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively.
• 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 (2 Activities)

Discover Target: BRD4

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 86 mg/mL (200.22 mM); Ethanol: 86 mg/mL (200.22 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 86
• DMSO(mM) Max Solubility: 200.228166980978
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 429.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 429.216 Da
• Monoisotopic Mass: 429.216 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 755.000
• 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: 1