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GDC0834

CAS No.:
1133432-49-1
Catalog Number:
AG008TGE
Molecular Formula:
C33H36N6O3S
Molecular Weight:
596.7423
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%
1 week
United States
$640
- +
10mg
99%
1 week
United States
$890
- +
50mg
99%
1 week
United States
$2557
- +
Product Description
Catalog Number:
AG008TGE
Chemical Name:
GDC0834
CAS Number:
1133432-49-1
Molecular Formula:
C33H36N6O3S
Molecular Weight:
596.7423
MDL Number:
MFCD22665722
IUPAC Name:
N-[3-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
InChI:
InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1
InChI Key:
CDOOFZZILLRUQH-GDLZYMKVSA-N
SMILES:
CN1CCN(C(=O)[C@H]1c1ccc(cc1)Nc1nc(cn(c1=O)C)c1cccc(c1C)NC(=O)c1cc2c(s1)CCCC2)C
UNII:
FM7JG3L4SR
Properties
Complexity:
1140  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
596.257g/mol
Formal Charge:
0
Heavy Atom Count:
43  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
596.75g/mol
Monoisotopic Mass:
596.257g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3  
Literature
Title Journal
A novel reaction mediated by human aldehyde oxidase: amide hydrolysis of GDC-0834. Drug metabolism and disposition: the biological fate of chemicals 20150601
Potent and selective Bruton's tyrosine kinase inhibitors: discovery of GDC-0834. Bioorganic & medicinal chemistry letters 20150315
Bruton's tyrosine kinase inhibitors: approaches to potent and selective inhibition, preclinical and clinical evaluation for inflammatory diseases and B cell malignancies. Journal of medicinal chemistry 20120524
Significant species difference in amide hydrolysis of GDC-0834, a novel potent and selective Bruton's tyrosine kinase inhibitor. Drug metabolism and disposition: the biological fate of chemicals 20111001
Antiarthritis effect of a novel Bruton's tyrosine kinase (BTK) inhibitor in rat collagen-induced arthritis and mechanism-based pharmacokinetic/pharmacodynamic modeling: relationships between inhibition of BTK phosphorylation and efficacy. The Journal of pharmacology and experimental therapeutics 20110701
Properties