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CTA 056

CAT: 1410-M34772-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M34772-02Size:5 mg
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Description
CTA 056 is an interleukin-2 induced T cell kinase (ITK) inhibitor, inhibits the growth of MOLT-4 xenograft tumors in mice, induces apoptosis in Jurkat cells, and can be used in the study of autoimmune disorders and T cell malignancies.
CAS Number
1265822-30-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
554.68
Molecular Formula
C35H34N6O
Notes
Research use only, not for human use.
Receptor
Apoptosis

Chemical Information

7-benzyl-1-(3-(piperidin-1-yl)propyl)-2-(4-(pyridin-4-yl)phenyl)-1H-imidazo(4,5-g)quinoxalin-6(5H)-one

inhibits interleukin-2-inducible T-cell kinase; structure in first source

CAS Number1265822-30-7
PubChem CID49870925
IUPAC Name7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
Molecular FormulaC35H34N6O
Molecular Weight554.7
XLogP5.2
Topological Polar Surface Area75.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity914
SMILES
C1CCN(CC1)CCCN2C3=C(C=C4C(=C3)N=C(C(=O)N4)CC5=CC=CC=C5)N=C2C6=CC=C(C=C6)C7=CC=NC=C7
InChI
InChI=1S/C35H34N6O/c42-35-32(22-25-8-3-1-4-9-25)37-30-24-33-31(23-29(30)39-35)38-34(41(33)21-7-20-40-18-5-2-6-19-40)28-12-10-26(11-13-28)27-14-16-36-17-15-27/h1,3-4,8-17,23-24H,2,5-7,18-22H2,(H,39,42)
InChIKey
BSSBAJKNZOHHCA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-benzyl-1-(3-(piperidin-1-yl)propyl)-2-(4-(pyridin-4-yl)phenyl)-1H-imidazo(4,5-g)quinoxalin-6(5H)-one
CAS: 1265822-30-7
CID: 49870925
Formula: C35H34N6O
MW: 554.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.7
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass554.27940973
Monoisotopic Mass554.27940973
Topological Polar Surface Area75.4 Ų
Heavy Atom Count42
Formal Charge0
Complexity914
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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