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862507-23-1 molecular structure
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5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine; methane

ChemBase ID: 172438
Molecular Formular: C25H33FN6
Molecular Mass: 436.5681232
Monoisotopic Mass: 436.27507331
SMILES and InChIs

SMILES:
c1c(nc2c(c1)nc(n2CC(C)(C)C)N)c1c(c2ccc(cc2)F)nc([nH]1)C(C)(C)C.C
Canonical SMILES:
Fc1ccc(cc1)c1nc([nH]c1c1ccc2c(n1)n(CC(C)(C)C)c(n2)N)C(C)(C)C.C
InChI:
InChI=1S/C24H29FN6.CH4/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6;/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30);1H4
InChIKey:
SOJFSSBXXVSPAZ-UHFFFAOYSA-N

Cite this record

CBID:172438 http://www.chembase.cn/molecule-172438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine; methane
IUPAC Traditional name
5-[2-tert-butyl-5-(4-fluorophenyl)-3H-imidazol-4-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine; methane
Synonyms
5-[2-(1,1-Dimethylethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine Dimethanesulfonate
LY 2228820
CAS Number
862507-23-1
PubChem SID
164228348
PubChem CID
71749859

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L486500 external link Add to cart
PubChem 71749859 external link
Data Source Data ID Price
TRC
L486500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749859 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.914022  H Acceptors
H Donor LogD (pH = 5.5) 5.849527 
LogD (pH = 7.4) 6.040672  Log P 6.0435834 
Molar Refractivity 120.6971 cm3 Polarizability 49.03102 Å3
Polar Surface Area 85.41 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 - L486500 external link
LY2228820 is a novel and potent p38MAPK inhibitor with potent antiinflammatory activity. LY2228820 significantly inhibited phosphorylation of MAPKAPK2 and/or HSP27, down stream targets of p38MAPK, in both multiple myeloma (MM) cell lines and LT-BMSCs. LY2

REFERENCES

REFERENCES

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  • • Zhao, R. et al.: Drug Metab. Disp., 37, 1251 (2009)
  • • Ishitsuka, K. et al.: Br. J. Haematol., 141, 598 (2009)
  • • Mader, M. et al.: Bioorg. Med. Chem. Lett., 18, 179 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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