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215303-72-3 molecular structure
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4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]but-3-yn-1-ol

ChemBase ID: 177664
Molecular Formular: C27H24FN3O
Molecular Mass: 425.4973632
Monoisotopic Mass: 425.19034062
SMILES and InChIs

SMILES:
Fc1ccc(cc1)c1nc(C#CCCO)n(CCCc2ccccc2)c1c1ccncc1
Canonical SMILES:
OCCC#Cc1nc(c(n1CCCc1ccccc1)c1ccncc1)c1ccc(cc1)F
InChI:
InChI=1S/C27H24FN3O/c28-24-13-11-22(12-14-24)26-27(23-15-17-29-18-16-23)31(25(30-26)10-4-5-20-32)19-6-9-21-7-2-1-3-8-21/h1-3,7-8,11-18,32H,5-6,9,19-20H2
InChIKey:
QSUSKMBNZQHHPA-UHFFFAOYSA-N

Cite this record

CBID:177664 http://www.chembase.cn/molecule-177664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]but-3-yn-1-ol
IUPAC Traditional name
4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-(pyridin-4-yl)imidazol-2-yl]but-3-yn-1-ol
Synonyms
4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol
4-(4-Fluorophenyl)-2-(4-hydroxy-1-butynyl)-1-(3-phenylpropyl)-5-(4-Pyridyl)imidazole
JNJ 3026582
RWJ 67657
RWJ-67657
CAS Number
215303-72-3
PubChem SID
164233574
PubChem CID
3008319

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R925200 external link Add to cart
PubChem 3008319 external link
Data Source Data ID Price
TRC
R925200 external link Add to cart Please log in.
Data Source Data ID
PubChem 3008319 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.548349  H Acceptors
H Donor LogD (pH = 5.5) 5.3383017 
LogD (pH = 7.4) 5.4328136  Log P 5.434187 
Molar Refractivity 122.3955 cm3 Polarizability 49.685413 Å3
Polar Surface Area 50.94 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 - R925200 external link
RWJ-67657 is a p38 mitogen-activated protein-kinase (p38MAPK) inhibitor. Studies show that RWJ-67657 might provide a useful tool to intervene in the deranged immune response in sepsis and other inflammatory diseases. RWJ 67657 has been shown to inhibit ch

REFERENCES

REFERENCES

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  • • Fijen, J. et al.: Clin. Exp. Immunol., 124, 16 (2001)
  • • Westra, J. et al.: Int. Immunopharmacol., 5, 1259 (2001)
  • • Westra, J. et al.: Ann. Rheum. Dis., 63, 1453 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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