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164225932 molecular structure
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4-{14,14,17,17-tetramethyl-2-thia-9-azatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3(8),4,6,9,11,13(18)-heptaen-10-yl}(2H4)benzoic acid

ChemBase ID: 170022
Molecular Formular: C28H27NO2S
Molecular Mass: 441.58448
Monoisotopic Mass: 441.17625011
SMILES and InChIs

SMILES:
c12c(C(CCC1(C)C)(C)C)cc1c(c2)C(=Nc2c(S1)cccc2)c1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)C1=Nc2ccccc2Sc2c1cc1c(c2)C(C)(C)CCC1(C)C
InChI:
InChI=1S/C28H27NO2S/c1-27(2)13-14-28(3,4)21-16-24-19(15-20(21)27)25(17-9-11-18(12-10-17)26(30)31)29-22-7-5-6-8-23(22)32-24/h5-12,15-16H,13-14H2,1-4H3,(H,30,31)
InChIKey:
PFGCWQPTOKPRRK-UHFFFAOYSA-N

Cite this record

CBID:170022 http://www.chembase.cn/molecule-170022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{14,14,17,17-tetramethyl-2-thia-9-azatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3(8),4,6,9,11,13(18)-heptaen-10-yl}(2H4)benzoic acid
IUPAC Traditional name
4-{14,14,17,17-tetramethyl-2-thia-9-azatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3(8),4,6,9,11,13(18)-heptaen-10-yl}(2H4)benzoic acid
Synonyms
4-(7,8,9,10-tetrahydro-7,7,10,10-tetramethylbenzo[b]naphtho[2,3-f][1,4]thiazepin-12-yl)benzoic Acid-d4
HX 630-d4
PubChem SID
164225932
PubChem CID
71748774

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H674252 external link Add to cart
PubChem 71748774 external link
Data Source Data ID Price
TRC
H674252 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9290662  H Acceptors
H Donor LogD (pH = 5.5) 6.5158544 
LogD (pH = 7.4) 4.895345  Log P 8.093831 
Molar Refractivity 134.791 cm3 Polarizability 50.565453 Å3
Polar Surface Area 49.66 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H674252 external link
The labelled analogue of a nuclear receptor retinoid X receptor (RXR) agonist that exerts antiproliferative effects in vascular smooth muscle cells (VSMCs) in vivo and in vitro. A potential therapeutic target for vascular injury and intimal thickening. It

REFERENCES

REFERENCES

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  • • Haraguchi, G. et al.: J. Mol. Cell. Cardiol., 41, 885 (2006)
  • • Nishimaki-M. et al.: Biochem. Pharmacol., 76, 1006 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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