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 Formule: C₂₅H₂₃N₅O₂S Poids moléculaire: 457.55 Numéro CE: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

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

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

c-Jun N-terminal kinase, JNK inhibitor

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488196575

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488196575

Sourires canoniques

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

Isomères SMILES

C1COCCN1CC2=CC=C(C=C2)COC3=NC=CC(=N3)C(C#N)C4=NC5=CC=CC=C5S4

Poids moléculaire

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
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: insoluble in H2O; insoluble in EtOH; ≥11.45 mg/mL in DMSO
• Indice de réfraction: n20D1.67 (Predicted)
• Point d'ébullition (°C): 666.5° C at 760 mmHg (Predicted)
• Poids moléculaire: 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