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Lck Inhibitor

CAT: 0804-HY-12072-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12072-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Lck Inhibitor is a potent, orally active Lck (lymphocyte specific kinase) inhibitor with IC50s of 7, 2.1, 4.2 and 200 nM for Lck, Lyn, Src and Syk kinases, respectively. Lck Inhibitor shows >1000-fold selectivity for Lck over MAPK, CDK and RSK family representatives. Lck Inhibitor inhibits T cell proliferation and in vivo models of arthritis[1].
CAS Number
847950-09-8
UNSPSC
12352005
Target
Src
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/Lck-Inhibitor.html
Purity
99.65
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C1N(C2=C(C)C=CC=C2C)C3=NC4=CC=CC=C4N3C5=NC(NC6=CC=C(N7CCN(C)CC7)C=C6)=NC=C15
Molecular Formula
C31H30N8O
Molecular Weight
530.62
References & Citations
[1]Martin, Matthew W.; Newcomb, John; Nunes, Joseph J.; et al. Structure-Based Design of Novel 2-Amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5 (6H) -ones as Potent and Orally Active Inhibitors of Lymphocyte Specific Kinase (Lck) : Synthesis, SAR, and In Vivo Anti-Inflammatory Activity. Journal of Medicinal Chemistry (2008), 51 (6), 1637-1648.|[2]Liew, Chin Y.; Ma, Xiao H.; Liu, Xianghui; Yap, Chun W. SVM Model for Virtual Screening of Lck Inhibitors. Journal of Chemical Information and Modeling (2009), 49 (4), 877-885.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Lck inhibitor
CAS Number847950-09-8
PubChem CID11785878
IUPAC Name9-(2,6-dimethylphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
Molecular FormulaC31H30N8O
Molecular Weight530.6
XLogP5.2
Topological Polar Surface Area82.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count40
Formal Charge0
Complexity879
SMILES
CC1=C(C(=CC=C1)C)N2C(=O)C3=CN=C(N=C3N4C2=NC5=CC=CC=C54)NC6=CC=C(C=C6)N7CCN(CC7)C
InChI
InChI=1S/C31H30N8O/c1-20-7-6-8-21(2)27(20)39-29(40)24-19-32-30(35-28(24)38-26-10-5-4-9-25(26)34-31(38)39)33-22-11-13-23(14-12-22)37-17-15-36(3)16-18-37/h4-14,19H,15-18H2,1-3H3,(H,32,33,35)
InChIKey
BHJJWVDKNXABFS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lck inhibitor
CAS: 847950-09-8
CID: 11785878
Formula: C31H30N8O
MW: 530.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.6
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass530.25425761
Monoisotopic Mass530.25425761
Topological Polar Surface Area82.4 Ų
Heavy Atom Count40
Formal Charge0
Complexity879
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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