BI 78D3 - 10mM in DMSO , CAS No.883065-90-5

CAS: 883065-90-5 Cat. No.: B426673 Molecular Weight: 379.37
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GRADE & PURITY 10mM in DMSO
Synonyms
NCGC00263145-01 | BDBM26057 | BCP17200 | 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one | 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4H-1,2,4-triazol-3-ol | EX-A970 | 4-(
Storage
Store at -80°C
Shipped In
Dry ice packs + Cold packs
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Size
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Qty
1ml
B426673-1ml
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Why this grade

10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

description:

A cell-permeable benzodioxin-triazole compound that competes with JNK-interacting protein-1 (IC50 = 500 nM in competitive binding to JNK1 with pepJIP1) and D-domain-containing substrates binding (Ki = 200 nM in competitive binding to JNK1 with ATF2) by targeting JNK JIP1-interacting site (Kd = 8.1 µM). BI-78D3 inhibits the phosphorylation of ATF2, but not that of a D-domain-less peptide substrate, by JNK1 in kinase assays, while showing 100-fold less potency against p38α and no effect against mTOR or PI3-Kα. Shown to inhibit the TNF-α-stimulated GFP-cJun phosphorylation in transfected HeLa cultures in vitro (IC50 = 12.4 µM) and effectively reduce ConA-induced murine liver failure (10 mg/kg, i.p.) as well as restore insulin sensitivity in a murine type 2 diabetes model (25 mg/kg, i.p.) in vivo.

Specifications

Synonyms
NCGC00263145-01 | BDBM26057 | BCP17200 | 4-(2, 3-dihydro-1, 4-benzodioxin-6-yl)-3-[(5-nitro-1, 3-thiazol-2-yl)sulfanyl]-1H-1, 2, 4-triazol-5-one | 4-(2, 3-dihydro-1, 4-benzodioxin-6-yl)-5-[(5-nitro-1, 3-thiazol-2-yl)sulfanyl]-4H-1, 2, 4-triazol-3-ol | EX-A970 | 4-(
Specifications & Purity
10mM in DMSO
Biochemical and Physiological Mechanisms
Competitive c-Jun N-terminal kinase (JNK) inhibitor (IC50= 280 nM) that displays > 100 fold selectivity over p38α and no activity at mTOR and PI-3K. Inhibits JNK interacting protein 1 (JIP1)-JNK binding (IC50= 500 nM) and prevents JNK substrate phosphoryl
Storage
Store at -80°C
Shipped In
Dry ice packs + Cold packs
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
INHIBITOR
Names and Identifiers
Canonical SmilesC1COC2=C(O1)C=CC(=C2)N3C(=O)NN=C3SC4=NC=C(S4)[N+](=O)[O-]
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one
InChIKeyQFRLDZGQEZCCJZ-UHFFFAOYSA-N
INCHI1S/C13H9N5O5S2/c19-11-15-16-12(25-13-14-6-10(24-13)18(20)21)17(11)7-1-2-8-9(5-7)23-4-3-22-8/h1-2,5-6H,3-4H2,(H,15,19)
Isomeric SMILES C1COC2=C(O1)C=CC(=C2)N3C(=O)NN=C3SC4=NC=C(S4)[N+](=O)[O-]
Molecular Weight 379.37
Reaxy-Rn 20869456
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20869456&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganosulfur compounds
ClassThioethers
SubclassAryl thioethers
Intermediate Tree Nodes Not available
Direct ParentDiarylthioethers
Alternative Parents Phenyl-1,2,4-triazoles  Benzo-1,4-dioxanes  Nitrothiazoles  Nitroaromatic compounds  2,5-disubstituted thiazoles  Alkyl aryl ethers  Para dioxins  Benzenoids  Heteroaromatic compounds  Sulfenyl compounds  Propargyl-type 1,3-dipolar organic compounds  Oxacyclic compounds  Azacyclic compounds  Organic oxoazanium compounds  Hydrocarbon derivatives  Organic oxides  Organic zwitterions  Organonitrogen compounds  Organopnictogen compounds  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Phenyltriazole - Phenyl-1,2,4-triazole - Diarylthioether - Benzo-1,4-dioxane - Benzodioxane - Nitroaromatic compound - Nitrothiazole - 2,5-disubstituted 1,3-thiazole - Alkyl aryl ether - Para-dioxin - Benzenoid - Heteroaromatic compound - Azole - Thiazole - 1,2,4-triazole - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Ether - Oxacycle - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK8 Tchem c-Jun N-terminal kinase, JNK (688 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Hdac6 Histone deacetylase 6 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium berghei (192651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mapk1 Mitogen-activated protein kinase 1 (40 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (328 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Molecular Weight379.400 g/mol
XLogP32.700
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass379.005 Da
Monoisotopic Mass379.005 Da
Topological Polar Surface Area175.000 Ų
Heavy Atom Count25
Formal Charge0
Complexity588.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
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