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883065-90-5 molecular structure
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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

ChemBase ID: 154295
Molecular Formular: C13H9N5O5S2
Molecular Mass: 379.37106
Monoisotopic Mass: 379.00451041
SMILES and InChIs

SMILES:
c1cc2c(cc1n1c(nnc1Sc1ncc(s1)[N+](=O)[O-])O)OCCO2
Canonical SMILES:
[O-][N+](=O)c1cnc(s1)Sc1nnc(n1c1ccc2c(c1)OCCO2)O
InChI:
InChI=1S/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)
InChIKey:
QFRLDZGQEZCCJZ-UHFFFAOYSA-N

Cite this record

CBID:154295 http://www.chembase.cn/molecule-154295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,2,4-triazol-3-ol
Synonyms
4-(2,3-Dihydrobenzol[b][1,4]dioxin-6-yl)-5-(5-nitrothiazol-2-ylthio)-4H-1,2,4-triazol-3-ol
BI-78D3
CAS Number
883065-90-5
MDL Number
MFCD12912396
PubChem SID
162248434
PubChem CID
2747117

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B3063 external link Add to cart Please log in.
Data Source Data ID
PubChem 2747117 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5988936  H Acceptors
H Donor LogD (pH = 5.5) 2.4352155 
LogD (pH = 7.4) 2.2382052  Log P 2.4385 
Molar Refractivity 99.9579 cm3 Polarizability 34.04744 Å3
Polar Surface Area 128.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >10 mg/mL expand Show data source
Apperance
tan powder expand Show data source
Storage Condition
desiccated expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H9N5O5S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B3063 external link
Biochem/physiol Actions
BI-78D3 is a substrate competitive inhibitor of JNK. JNK′s binds to JNK-interacting protein-1 (JIP1) (scaffolding protein) through high affinity D-domain on JIP1. This interaction is needed to place JNK next to target protein. BI-78D3 is a mimetic of a critical peptide structure of JIP1 which binds to JNK away from ATP binding domain preventing JIP1 JNK interaction thus acting as a substrate competitive inhibitor both in vitro and in vivo. The compound represents a growing number of modern kinase inhibitors acting at protein protein interacting areas (scaffolding) rather than ATP binding pockets.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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