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Lck Inhibitor III

CAT: 0804-HY-112335Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-112335Size:1 Each
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Description
Lck Inhibitor III (compound 12h) is a potent Lck inhibitor, with an IC50 of 867 nM. Lck Inhibitor III inhibits IL-2 synthesis in Jurkat cells, with an IC50 of 1.270 μM[1].
CAS Number
1188890-30-3
UNSPSC
12352005
Target
Interleukin Related; Src
Type
Reference compound
Related Pathways
Immunology/Inflammation; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/lck-inhibitor-iii.html
Solubility
10 mM in DMSO
Smiles
CC1=CC=C(OC)C=C1NC2=NC(N3C4=CC=CC=C4N=C3)=NC(OCCN5CCOCC5)=C2.O
Molecular Formula
C25H30N6O4
Molecular Weight
478.54
References & Citations
[1]Sabat M, et al. The development of 2-benzimidazole substituted pyrimidine based inhibitors of lymphocyte specific kinase (Lck) . Bioorg Med Chem Lett. 2006 Dec 1;16 (23) :5973-7.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
IL-2

Chemical Information

Lck Inhibitor III
CAS Number1188890-30-3
PubChem CID46942352
IUPAC Name2-(benzimidazol-1-yl)-N-(5-methoxy-2-methylphenyl)-6-(2-morpholin-4-ylethoxy)pyrimidin-4-amine;hydrate
Molecular FormulaC25H30N6O4
Molecular Weight478.5
Topological Polar Surface Area87.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity623
SMILES
CC1=C(C=C(C=C1)OC)NC2=CC(=NC(=N2)N3C=NC4=CC=CC=C43)OCCN5CCOCC5.O
InChI
InChI=1S/C25H28N6O3.H2O/c1-18-7-8-19(32-2)15-21(18)27-23-16-24(34-14-11-30-9-12-33-13-10-30)29-25(28-23)31-17-26-20-5-3-4-6-22(20)31;/h3-8,15-17H,9-14H2,1-2H3,(H,27,28,29);1H2
InChIKey
ZCZUQIMFQZQEHJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lck Inhibitor III
CAS: 1188890-30-3
CID: 46942352
Formula: C25H30N6O4
MW: 478.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass478.23285346
Monoisotopic Mass478.23285346
Topological Polar Surface Area87.6 Ų
Heavy Atom Count35
Formal Charge0
Complexity623
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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