NG25 - Moligand™, 10mM in DMSO , Inhibitor of C-terminal Src kinase;Inhibitor of LYN proto-oncogene; Src family tyrosine kinase;Inhibitor of mitogen-activated protein kinase kinase kinase 7;Inhibitor of mitogen-activated protein kinase kinase kinase kinas, Inhibitor of C-terminal Src kinase;Inhibitor of LYN proto-oncogene; Src family tyrosine kinase;Inhibitor of mitogen-activated protein kinase kinase kinase 7;Inhibitor of mitogen-activated protein kinase kinase kinase kinase 2;Inhibitor of SRC proto-oncoge

CAS: 1315355-93-1 Cat. No.: N421221 Fórmula: C₂₉H₃₀F₃N₅O₂ Peso molecular: 537.58 Número CE: 110-114-3

GRAU & PUREZA Moligand™, 10mM in DMSO

Synonyms

AC-35824 | Benzamide, N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)- | SMPGEBOIKULBCT-UHFFFAOYSA-N | NG25; NG 25 | 1315355-93-1 | BCP28600 | BS-15181 | HY-15434 | SCHEMBL17244048 | NG25 | NG-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificações

Sinónimos

AC-35824 | Benzamide, N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)- | SMPGEBOIKULBCT-UHFFFAOYSA-N | NG25; NG 25 | 1315355-93-1 | BCP28600 | BS-15181 | HY-15434 | SCHEMBL17244048 | NG25 | NG-

Especificações e pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos e fisiológicos

TGF-β-activated kinase (TAK1) inhibitor (IC50= 149 nM). Also inhibits LYN, MAP4K2 and Abl kinase activity (IC50values are 12.9, 21.7 and 75.2 nM, respectively). Suppresses CpG A and CpG B-stimulated secretion of IFN-αand TLR7/8 agonist CL097-stimulated se

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of C-terminal Src kinase;Inhibitor of LYN proto-oncogene; Src family tyrosine kinase;Inhibitor of mitogen-activated protein kinase kinase kinase 7;Inhibitor of mitogen-activated protein kinase kinase kinase kinase 2;Inhibitor of SRC proto-oncoge

Nomes e identificadores

Pubchem Sid

528766270

Sorrisos canónicos

CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=C5C=CNC5=NC=C4)C(F)(F)F

IUPAC Name

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide

InChIKey

SMPGEBOIKULBCT-UHFFFAOYSA-N

INCHI

1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)

SMILES isoméricas

CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=C5C=CNC5=NC=C4)C(F)(F)F

Peso molecular

537.58

Reaxy-Rn

21650214

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21650214&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Diarylethers Trifluoromethylbenzenes p-Toluamides Benzamides Pyrrolopyridines Benzoyl derivatives Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Aralkylamines N-alkylpiperazines Pyridines and derivatives Pyrroles Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Organofluorides Organopnictogen compounds Alkyl fluorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Diaryl ether - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - P-toluamide - Toluamide - Pyrrolopyridine - Phenoxy compound - Benzoyl - Benzylamine - Phenol ether - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - Toluene - 1,4-diazinane - Piperazine - Pyridine - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Amine - Alkyl fluoride - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (humanos)

CSK Tchem Tyrosine-protein kinase CSK (1 Activities)

Discover Target: CSK

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

SRC Tclin Proto-oncogene tyrosine-protein kinase Src (1 Activities)

Discover Target: SRC

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

MAP4K2 Tchem Mitogen-activated protein kinase kinase kinase kinase 2 (1 Activities)

Discover Target: MAP4K2

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

MAP3K7 Tchem Mitogen-activated protein kinase kinase kinase 7 (1 Activities)

Discover Target: MAP3K7

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

LYN Tclin Tyrosine-protein kinase Lyn (1 Activities)

Discover Target: LYN

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

FES Tclin Tyrosine-protein kinase FES (2339 Activities)

Discover Target: FES

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 537.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 537.235 Da
• Monoisotopic Mass: 537.235 Da
• Topological Polar Surface Area: 73.500 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 808.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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