ML299 - Moligand™, ≥95% , CAS No.1426916-00-8

CAS: 1426916-00-8 Cat. No.: M412944 Fórmula: C₂₃H₂₆BrFN₄O₂ Peso molecular: 489.38 PubChem CID: 56593054

GRAU & PUREZA Moligand™, ≥95%

Synonyms

VU0463568

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

ML299 is a selective allosteric modulator and a dual inhibitor of phospholipases D1 and D2 (IC50 values are 6 and 12 nM, respectively). ML299 decreases invasive migration in U87-MG glioblastoma cells

Especificações

Sinónimos

VU0463568

Especificações e pureza

Moligand™, ≥95%

Mecanismos bioquímicos e fisiológicos

ML299 (VU0463568) is a dual inhibitor of PLD1 and PLD2 with IC50 of 6 nM and 20 nM, respectively.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CC(CN1CCC2(CC1)C(=O)NCN2C3=CC(=CC=C3)F)NC(=O)C4=CC=C(C=C4)Br

IUPAC Name

4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide

InChIKey

RFKXAYJUFUZBMA-INIZCTEOSA-N

INCHI

1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1

SMILES isoméricas

C[C@@H](CN1CCC2(CC1)C(=O)NCN2C3=CC(=CC=C3)F)NC(=O)C4=CC=C(C=C4)Br

PubChem CID

56593054

Peso molecular

489.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: 4-halobenzoic acids and derivatives Alpha amino acids and derivatives Azaspirodecane derivatives Benzamides Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Fluorobenzenes Bromobenzenes Piperidines Imidazolidinones Aryl bromides Aryl fluorides Trialkylamines Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - Azaspirodecane - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Bromobenzene - Fluorobenzene - Halobenzene - Benzenoid - Imidazolidinone - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl bromide - Piperidine - Lactam - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Carbonyl group - Amine - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organobromide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.
• 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

Alvos associados (humanos)

PLD1 Tchem Phospholipase D1 (1 Activities)

Discover Target: PLD1

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

PLD2 Tchem Phospholipase D2 (1 Activities)

Discover Target: PLD2

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

PLD1 Tchem Phospholipase D1 (469 Activities)

Discover Target: PLD1

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

PLD2 Tchem Phospholipase D2 (437 Activities)

Discover Target: PLD2

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 489.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 488.122 Da
• Monoisotopic Mass: 488.122 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 649.000
• 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