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CB-839

CAS No.:
1439399-58-2
Catalog Number:
AG001IMQ
Molecular Formula:
C26H24F3N7O3S
Molecular Weight:
571.5741
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$98
- +
5mg
99%
1 week
United States
$140
- +
10mg
99%
1 week
United States
$182
- +
50mg
99%
1 week
United States
$432
- +
100mg
99%
1 week
United States
$682
- +
Product Description
Catalog Number:
AG001IMQ
Chemical Name:
CB-839
CAS Number:
1439399-58-2
Molecular Formula:
C26H24F3N7O3S
Molecular Weight:
571.5741
MDL Number:
MFCD28167826
IUPAC Name:
N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
InChI:
InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
InChI Key:
PRAAPINBUWJLGA-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(nn1)CCCCc1nnc(s1)NC(=O)Cc1ccccn1)Cc1cccc(c1)OC(F)(F)F
UNII:
U6CL98GLP4
Properties
Complexity:
812  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
571.161g/mol
Formal Charge:
0
Heavy Atom Count:
40  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
571.579g/mol
Monoisotopic Mass:
571.161g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
160A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6  
Literature
Title Journal
Antitumor activity of the glutaminase inhibitor CB-839 in triple-negative breast cancer. Molecular cancer therapeutics 20140401
Properties