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CGI 560

CAT: 0804-HY-18016Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-18016Size:1 Each
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Description
CGI 560 is an inhibitor for Bruton's tyrosine kinase (BTK) with an IC50 of 400 nM.
CAS Number
845269-74-1
UNSPSC
12352005
Target
Btk
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/cgi-560.html
Smiles
O=C(C1=CC=C(C(C)(C)C)C=C1)NC2=CC(C3=CN4C(C(NC5=CC=CC=C5)=N3)=NC=C4)=CC=C2
Molecular Formula
C29H27N5O
Molecular Weight
461.56
References & Citations
[1]Lv J, et al., Development of Bruton's Tyrosine Kinase Inhibitors for Rheumatoid Arthritis. Curr Med Chem. 2018;25 (42) :5847-5859.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4-(tert-Butyl)-N-(3-(8-(phenylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)benzamide
CAS Number845269-74-1
PubChem CID11397050
IUPAC NameN-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-4-tert-butylbenzamide
Molecular FormulaC29H27N5O
Molecular Weight461.6
XLogP6.7
Topological Polar Surface Area71.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity694
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C3=CN4C=CN=C4C(=N3)NC5=CC=CC=C5
InChI
InChI=1S/C29H27N5O/c1-29(2,3)22-14-12-20(13-15-22)28(35)32-24-11-7-8-21(18-24)25-19-34-17-16-30-27(34)26(33-25)31-23-9-5-4-6-10-23/h4-19H,1-3H3,(H,31,33)(H,32,35)
InChIKey
IJMHHZDBRUGXNO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(tert-Butyl)-N-(3-(8-(phenylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)benzamide
CAS: 845269-74-1
CID: 11397050
Formula: C29H27N5O
MW: 461.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.6
XLogP36.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass461.22156050
Monoisotopic Mass461.22156050
Topological Polar Surface Area71.3 Ų
Heavy Atom Count35
Formal Charge0
Complexity694
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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