BIX 02188 - Moligand™, ≥98% , Inhibitor of mitogen-activated protein kinase 7;Inhibitor of mitogen-activated protein kinase kinase 5, CAS No.1094614-84-2, Inhibitor of mitogen-activated protein kinase 7;Inhibitor of mitogen-activated protein kinase kinase 5

CAS: 1094614-84-2 Cat. No.: B129583 Formule: C₂₅H₂₄N₄O₂ Poids moléculaire: 412.48

GRADE & PURITY Moligand™, ≥98%

Synonyms

AC-28462 | (3Z)-3-[[3-[(dimethylamino)methyl]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide | SB19418 | 1094614-84-2 | SCHEMBL16685266 | Luf-Iso (TN) | 1H-INDOLE-6-CARBOXAMIDE, 3-(((3-((DIMETHYLAMINO)METHYL)PHENYL)AMINO)PHENYLMETHYLENE)-2,3-DIH

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

BIX02188 is a selective inhibitor of MEK5 with IC50 of 4.3 nM, also inhibits ERK5 catalytic activity with IC50 of 810 nM, and does not inhibit closely related kinases MEK1, MEK2, ERK2, and JNK2.

Specifications

Synonymes

AC-28462 | (3Z)-3-[[3-[(dimethylamino)methyl]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide | SB19418 | 1094614-84-2 | SCHEMBL16685266 | Luf-Iso (TN) | 1H-INDOLE-6-CARBOXAMIDE, 3-(((3-((DIMETHYLAMINO)METHYL)PHENYL)AMINO)PHENYLMETHYLENE)-2,3-DIH

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of mitogen-activated protein kinase 7;Inhibitor of mitogen-activated protein kinase kinase 5

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528763447
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528763447
• Sourires canoniques: CN(C)CC1=CC(=CC=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C3C=CC(=C4)C(=O)N)O
• IUPAC Name: 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide
• InChIKey: WGPXKFOFEXJMBD-UHFFFAOYSA-N
• INCHI: 1S/C25H24N4O2/c1-29(2)15-16-7-6-10-19(13-16)27-23(17-8-4-3-5-9-17)22-20-12-11-18(24(26)30)14-21(20)28-25(22)31/h3-14,28,31H,15H2,1-2H3,(H2,26,30)
• Isomères SMILES: CN(C)CC1=CC(=CC=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C3C=CC(=C4)C(=O)N)O
• Poids moléculaire: 412.48
• Reaxy-Rn: 60405314
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=60405314&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Hydroxyindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Indoles Phenylmethylamines Benzylamines Aralkylamines Substituted pyrroles Secondary ketimines Heteroaromatic compounds Azomethines Trialkylamines Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Indole - Phenylmethylamine - Benzylamine - Aralkylamine - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Secondary ketimine - Pyrrole - Azomethine - Tertiary aliphatic amine - Tertiary amine - Ketimine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl 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

Cibles associées (humaines)

MAPK7 Tchem Mitogen-activated protein kinase 7 (1 Activities)

Discover Target: MAPK7

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

MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (2 Activities)

Discover Target: MAP2K5

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

MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (650 Activities)

Discover Target: MAP2K5

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

Cibles associées (non humaines)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO 43 mg/mL Water <1 mg/mL Ethanol 3 mg/mL
• Poids moléculaire: 412.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 412.19 Da
• Monoisotopic Mass: 412.19 Da
• Topological Polar Surface Area: 94.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 645.000
• 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

Références

1. Zhaohui Xue, Xin Gao, Wancong Yu, Qian Zhang, Weichen Song, Shihao Li, Xu Zheng, Xiaohong Kou.  (2021)  Biochanin A alleviates oxidative damage caused by the urban particulate matter.  Food & Function,  12  (5): (1958-1972).  [PMID:33496707] [10.1039/D0FO02582H]