BAY 2402234 - Moligand™, ≥99% , Inhibitor of dihydroorotate dehydrogenase (quinone), CAS No.2225819-06-5, Inhibitor of dihydroorotate dehydrogenase (quinone)

CAS: 2225819-06-5 Cat. No.: B414218 Fórmula: C₂₁H₁₈ClF₅N₄O₄ Peso molecular: 520.84

CALIDAD & PUREZA Moligand™, ≥99%

Synonyms

AKOS040741291 | s8847 | N-(2-chloro-6-fluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzamide | Orludodstat | N-(2-Chloro-6-fluorophenyl)-4-(4-ethyl-4,5-dihydro-3-(hydr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

BAY 2402234 BAY 2402234 is a novel and selective dihydroorotate dehydrogenase (DHODH) inhibitor with an IC50 of 1.2 nM.

Targets

DHODH (Cell-free assay) 1.2 nM

In vitro

BAY 2402234 induces differentiation and inhibits proliferation in AML cell lines across multiple AML subtypes.

In vivo

BAY 2402234 shows strong monotherapy efficacy and induces differentiation in AML xenograft models in vivo.

Cell Research(from reference)

Cell lines：MOLM-13, HEL, MV4-11, SKM-1 and THP-1 cell lines 

Concentrations：0.1nM to 1μM 

Incubation Time：96 h 

Especificaciones

Sinónimos

AKOS040741291 | s8847 | N-(2-chloro-6-fluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzamide | Orludodstat | N-(2-Chloro-6-fluorophenyl)-4-(4-ethyl-4,5-dihydro-3-(hydr

Especificaciones y pureza

Moligand™, ≥99%

Mecanismos bioquímicos y fisiológicos

BAY 2402234 is a novel and selective dihydroorotate dehydrogenase (DHODH) inhibitor with an IC50 of 1.2\u2009nM.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of dihydroorotate dehydrogenase (quinone)

Pureza

≥99%

Propiedades del producto

ALogP

4.103

hba_count

4

Recuento HBD

2

Enlace rotable

8

Nombres e identificadores

Pubchem Sid

504773160

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504773160

Sonrisas canónicas

CCN1C(=NN(C1=O)C2=C(C=C(C(=C2)OC(C)C(F)(F)F)C(=O)NC3=C(C=CC=C3Cl)F)F)CO

IUPAC Name

N-(2-chloro-6-fluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

InChIKey

KNVJMHHAXCPZHF-JTQLQIEISA-N

INCHI

1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1

Isómeros SMILES

CCN1C(=NN(C1=O)C2=C(C=C(C(=C2)O[C@@H](C)C(F)(F)F)C(=O)NC3=C(C=CC=C3Cl)F)F)CO

Peso molecular

520.84

Reaxy-Rn

37174574

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37174574&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenyl-1,2,4-triazoles 3-halobenzoic acids and derivatives Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Aryl fluorides Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Phenyl-1,2,4-triazole - Phenyltriazole - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Phenol ether - Benzoyl - Halobenzene - Fluorobenzene - Chlorobenzene - Alkyl aryl ether - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Objetivos asociados (humanos)

DHODH Tclin Dihydroorotate dehydrogenase (quinone), mitochondrial (0 Activities)

Discover Target: DHODH

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

DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)

Discover Target: DHODH

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

Raji (5516 Activities)

Explore this target

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

THP-1 (11052 Activities)

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

U-937 (7138 Activities)

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

Jurkat (10389 Activities)

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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 100 mg/mL (191.99 mM); Ethanol: 33 mg/mL (63.35 mM); Water: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 100
• DMSO (mM) Solubilidad máxima: 191.997542431457
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 520.799 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 520.094 Da
• Monoisotopic Mass: 520.094 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 819.000
• 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