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CID-2858522

CAS No.:
758679-97-9
Catalog Number:
AG00G3O0
Molecular Formula:
C28H39N3O3
Molecular Weight:
465.6276
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$97
- +
5mg
≥98%
1 week
United States
$137
- +
10mg
≥98%
1 week
United States
$198
- +
25mg
≥98%
1 week
United States
$360
- +
Product Description
Catalog Number:
AG00G3O0
Chemical Name:
CID-2858522
CAS Number:
758679-97-9
Molecular Formula:
C28H39N3O3
Molecular Weight:
465.6276
MDL Number:
MFCD20755108
IUPAC Name:
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]ethanone
InChI:
InChI=1S/C28H39N3O3/c1-17-12-22-23(13-18(17)2)31(26(30-22)29-10-9-11-32)16-24(33)19-14-20(27(3,4)5)25(34)21(15-19)28(6,7)8/h12-15,32,34H,9-11,16H2,1-8H3,(H,29,30)
InChI Key:
CYCGGKILBWERDJ-UHFFFAOYSA-N
SMILES:
OCCCNc1nc2c(n1CC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)cc(c(c2)C)C
Properties
Complexity:
661  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
465.299g/mol
Formal Charge:
0
Heavy Atom Count:
34  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
465.638g/mol
Monoisotopic Mass:
465.299g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2  
Literature
Title Journal
Inhibition of protein kinase C-driven nuclear factor-kappaB activation: synthesis, structure-activity relationship, and pharmacological profiling of pathway specific benzimidazole probe molecules. Journal of medicinal chemistry 20100624
Selective benzimidazole inhibitors of the antigen receptor-mediated NF-kappaB activation pathway. Bioorganic & medicinal chemistry 20100301
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties