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153698-86-3 molecular structure
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3-{[(R)-({2-[bis(2H3)methylcarbamoyl]ethyl}sulfanyl)({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl})methyl]sulfanyl}propanoic acid

ChemBase ID: 179448
Molecular Formular: C26H27ClN2O3S2
Molecular Mass: 515.08718
Monoisotopic Mass: 514.11516241
SMILES and InChIs

SMILES:
c1(ccc2c(c1)nc(cc2)/C=C/c1cc(ccc1)[C@H](SCCC(=O)N(C)C)SCCC(=O)O)Cl
Canonical SMILES:
OC(=O)CCS[C@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)N(C)C
InChI:
InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/t26-/m1/s1
InChIKey:
AXUZQJFHDNNPFG-LHAVAQOQSA-N

Cite this record

CBID:179448 http://www.chembase.cn/molecule-179448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(R)-({2-[bis(2H3)methylcarbamoyl]ethyl}sulfanyl)({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl})methyl]sulfanyl}propanoic acid
IUPAC Traditional name
3-{[(R)-({2-[bis(2H3)methylcarbamoyl]ethyl}sulfanyl)({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl})methyl]sulfanyl}propanoic acid
Synonyms
3-[[(R)-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl][[3-(di(methyl-d3)amino)-3-oxopropyl]thio]methyl]thio]-propanoic Acid
L 668019-d6
MK 679-d6
R-(-)-MK 571-d6
Verlukast-d6
CAS Number
153698-86-3
PubChem SID
164235358
PubChem CID
45040684

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC V128502 external link Add to cart
PubChem 45040684 external link
Data Source Data ID Price
TRC
V128502 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040684 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2618084  H Acceptors
H Donor LogD (pH = 5.5) 4.6334977 
LogD (pH = 7.4) 2.9135962  Log P 5.6703496 
Molar Refractivity 142.5198 cm3 Polarizability 56.410862 Å3
Polar Surface Area 70.5 Å2 Rotatable Bonds 11 
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 - V128502 external link
A receptor antagonist for the treatment of respiratory diseases.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Morgenstern, R., et al.: Biochem. J., 260, 577 (1989)
  • • Armstrong, R., et al.: Chem. Res. Toxicol., 10, 2 (1989)
  • • Larsen, J., et al.: Ann. Allergy, 71, 103 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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