ML390 - ≥99% , CAS No.2029049-79-2

CAS: 2029049-79-2 Cat. No.: M413994 Fórmula: C₂₁H₂₁F₃N₂O₃ Peso molecular: 406.4 PubChem CID: 71768304

GRADE & PURITY ≥99%

Synonyms

N-(2-((R)-1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)ethyl)-4-(trifluoromethoxy)benzamide | (R)-N-(3-oxo-3-((1,2,3,4-tetrahydronaphthalen-1-yl)amino)propyl)-4-(trifluoromethoxy)benzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

ML390 ML390 is a human DHODH inhibitor with an IC50 of 0.56 μM and induces differentiation in acute myeloid leukemia.

Targets

DHODH (Cell-free assay) 0.56 μM

In vitro

ML390 was active with an ED50 (effective concentration triggering 50% of its maximal differentiation activity) of 2 μM in murine and human AML cell lines, offering insight into the mechanism of overcoming differentiation arrest. DHODH inhibitors demonstrated effective at prolonging survival in animal models of leukemia.

Cell Research(from reference)

Cell lines：Lys-GFP-ER-HoxA9 cells 

Concentrations：10 μM 

Incubation Time：48 h 

Specifications

Sinónimos

N-(2-((R)-1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)ethyl)-4-(trifluoromethoxy)benzamide | (R)-N-(3-oxo-3-((1,2,3,4-tetrahydronaphthalen-1-yl)amino)propyl)-4-(trifluoromethoxy)benzamide

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

ML390 is a human DHODH inhibitor with an IC50 of 0.56 μM and induces differentiation in acute myeloid leukemia.

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.

Pureza

≥99%

Propiedades del producto

• ALogP: 5.065
• Recuento HBD: 2
• Enlace rotable: 7

Nombres e identificadores

• Pubchem Sid: 504772231
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772231
• Sonrisas canónicas: C1CC(C2=CC=CC=C2C1)NC(=O)CCNC(=O)C3=CC=C(C=C3)OC(F)(F)F
• IUPAC Name: N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide
• InChIKey: SGNRHEDBLPGDDC-GOSISDBHSA-N
• INCHI: 1S/C21H21F3N2O3/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1
• Isómeros SMILES: C1C[C@H](C2=CC=CC=C2C1)NC(=O)CCNC(=O)C3=CC=C(C=C3)OC(F)(F)F
• PubChem CID: 71768304
• Peso molecular: 406.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Tetralins Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Trihalomethanes Secondary carboxylic acid amides Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Beta amino acid or derivatives - Tetralin - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Monocyclic benzene moiety - Benzenoid - Trihalomethane - Secondary carboxylic acid amide - Carboxamide group - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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 (1 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

THP-1 (11052 Activities)

Explore this target

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

U-937 (7138 Activities)

Explore this target

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

Objetivos asociados (no humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

env Envelope protein (17 Activities)

Discover Target: env

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: 81 mg/mL (199.31 mM); Ethanol: 60 mg/mL (147.63 mM); Water: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 81
• DMSO (mM) Solubilidad máxima: 199.3110236
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 406.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 406.15 Da
• Monoisotopic Mass: 406.15 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 562.000
• 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