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241479-67-4 molecular structure
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4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile

ChemBase ID: 171754
Molecular Formular: C22H17F2N5OS
Molecular Mass: 437.4650864
Monoisotopic Mass: 437.11218763
SMILES and InChIs

SMILES:
c1c(ccc(c1)c1csc(n1)[C@@H]([C@](Cn1cncn1)(c1c(ccc(c1)F)F)O)C)C#N
Canonical SMILES:
N#Cc1ccc(cc1)c1csc(n1)[C@@H]([C@@](c1cc(F)ccc1F)(Cn1cncn1)O)C
InChI:
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
InChIKey:
DDFOUSQFMYRUQK-RCDICMHDSA-N

Cite this record

CBID:171754 http://www.chembase.cn/molecule-171754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile
IUPAC Traditional name
isavuconazole
Synonyms
4-[2-[(1R,2R)-2-(2,5-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile
2R,3R)-3-[4-(4-Cyanophenyl)thiazol-2-yl]-2-(2,5-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
BAL 4815
RO 0094815
Isavuconazole
CAS Number
241479-67-4
PubChem SID
164227664
PubChem CID
6918485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I777830 external link Add to cart
PubChem 6918485 external link
Data Source Data ID Price
TRC
I777830 external link Add to cart Please log in.
Data Source Data ID
PubChem 6918485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.6067095  H Acceptors
H Donor LogD (pH = 5.5) 4.143128 
LogD (pH = 7.4) 4.1434927  Log P 4.1435003 
Molar Refractivity 123.9407 cm3 Polarizability 43.17804 Å3
Polar Surface Area 87.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - I777830 external link
Isavuconazole is a new triazole currently undergoing phase III clinical trials. This compound has shown in vitro activity against a large number of clinical important yeasts and molds including Aspergillus spp., Fusarium spp., Scedosporium spp., Candida s

REFERENCES

REFERENCES

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  • • Ohwada, J., et al.: Bioorg. Med. Chem. Lett., 13, 191 (2003)
  • • Guinea, J., et al.: Antimicrob. Agents Chemother., 52, 1396 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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