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Unii-0789652qul

CAS No.:
130112-42-4
Catalog Number:
AG009DKF
Molecular Formula:
C12H14N2O3S3
Molecular Weight:
330.4462
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Product Description
Catalog Number:
AG009DKF
Chemical Name:
Unii-0789652qul
CAS Number:
130112-42-4
Molecular Formula:
C12H14N2O3S3
Molecular Weight:
330.4462
MDL Number:
MFCD02752797
IUPAC Name:
propan-2-yl 2-(1,3-dithietan-2-ylidene)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate
InChI:
InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)
InChI Key:
WOUUWUGULFOVHG-UHFFFAOYSA-N
SMILES:
CC(OC(=O)C(=C1SCS1)C(=O)Nc1scc(n1)C)C
UNII:
0789652QUL
Properties
Complexity:
434  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.017g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
330.435g/mol
Monoisotopic Mass:
330.017g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6  
Literature
Title Journal
Nucleotide specificity of DNA binding of the aryl hydrocarbon receptor:ARNT complex is unaffected by ligand structure. Toxicological sciences : an official journal of the Society of Toxicology 20140101
Amino acid substitutions in the aryl hydrocarbon receptor ligand binding domain reveal YH439 as an atypical AhR activator. Molecular pharmacology 20100601
Thermal reversible microemulsion system for poorly water-soluble YH439 for oral delivery. Chemical & pharmaceutical bulletin 20100101
Effect of a new hepatoprotective agent, YH-439, on the hepatobiliary transport of organic cations (OCs): selective inhibition of sinusoidal OCs uptake without influencing glucose uptake and canalicular OCs excretion. Archives of pharmacal research 20050301
Acetaminophen induces apoptosis of C6 glioma cells by activating the c-Jun NH(2)-terminal protein kinase-related cell death pathway. Molecular pharmacology 20011001
Cytochrome P450 2E1 (CYP2E1)-dependent production of a 37-kDa acetaldehyde-protein adduct in the rat liver. Archives of biochemistry and biophysics 20001201
Inhibitory effects of isopropyl-2-(1,3-dithietane-2-ylidene)-2- [N-(4-methylthiazol-2-yl)carbamoyl]acetate (YH439) on benzo[a]pyrene-induced skin carcinogenesis and micronucleated reticulocyte formation in mice. Mutation research 19990125
Properties