Bentamapimod - Moligand™, ≥98% , c-Jun N-terminal kinase, JNK inhibitor, CAS No.848344-36-5, c-Jun N-terminal kinase, JNK inhibitor

CAS: 848344-36-5 Cat. No.: B338598 Peso molecular: 457.55 Número EC: 805-471-3

GRADE & PURITY Moligand™, ≥98%

Synonyms

Bentamapimod (Tautomer) | SB17178 | AS602801 | AS-602801 | SMR004701342 | TT3L4B4U0N | BCP28061 | BDBM50601418 | GTPL9926 | NSC274254 | AS 602801(Bentamapimod) | AS 602801 | MLS006010270 | Bentamapimod | HY-14761 | AC-35973 | PGL5001 | PGL-5001 | SCHEMBL2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Bentamapimod is a selective JNK (Jun kinase) inhibitor that has been found to be active via oral administration. The small molecule blocks T-cell proliferation and induces apoptosis.

Specifications

Sinónimos

Bentamapimod (Tautomer) | SB17178 | AS602801 | AS-602801 | SMR004701342 | TT3L4B4U0N | BCP28061 | BDBM50601418 | GTPL9926 | NSC274254 | AS 602801(Bentamapimod) | AS 602801 | MLS006010270 | Bentamapimod | HY-14761 | AC-35973 | PGL5001 | PGL-5001 | SCHEMBL2

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

AS602801 (Bentamapimod, PGL5001) is an orally active, ATP-competitive, potent and selective c-Jun N-terminal kinase (JNK) inhibitor (JNK1/2/3 IC50 = 80/90/230 nM). AS602801 decreases MMP-3 upregulation in endometrium cultures from patients with endometrio

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

c-Jun N-terminal kinase, JNK inhibitor

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488196575
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196575
• Sonrisas canónicas: C1COCCN1CC2=CC=C(C=C2)COC3=NC=CC(=N3)C(C#N)C4=NC5=CC=CC=C5S4
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
• InChIKey: XCPPIJCBCWUBNT-UHFFFAOYSA-N
• INCHI: 1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2
• Isómeros SMILES: C1COCCN1CC2=CC=C(C=C2)COC3=NC=CC(=N3)C(C#N)C4=NC5=CC=CC=C5S4
• Peso molecular: 457.55
• Reaxy-Rn: 11752391
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11752391&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Morpholines Thiazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzylamine - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyrimidine - Benzenoid - Thiazole - Azole - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Nitrile - Carbonitrile - Dialkyl ether - Ether - Hydrocarbon derivative - Amine - Cyanide - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur 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)

MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)

Discover Target: MAPK9

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

MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)

Discover Target: MAPK10

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

MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)

Discover Target: MAPK8

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

MAPK8 Tchem c-Jun N-terminal kinase, JNK (688 Activities)

Discover Target: MAPK8

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: insoluble in H2O; insoluble in EtOH; ≥11.45 mg/mL in DMSO
• Índice de refracción: n20D1.67 (Predicted)
• Punto de ebullición (°C): 666.5° C at 760 mmHg (Predicted)
• Peso molecular: 457.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 457.157 Da
• Monoisotopic Mass: 457.157 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 660.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1