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TOP1210

CAT: 0931-T28993-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T28993-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1628439-59-7
Target
Others, Src
Related Pathways
Tyrosine Kinase/Adaptors, Others, Angiogenesis
Bioactivity
TOP1210, a narrow spectrum kinase inhibitor, potently inhibits P38α, Src, and Syk kinase activities.
Smiles
N(C(NC=1C2=C(C(OC3=NC(NC4=CC(C(NCCOCCOCCOC)=O)=CC(C#C)=C4)=NC=C3)=CC1)C=CC=C2)=O)C=5N(N=C(C(C)(C)C)C5)C6=CC=C(C)C=C6
Molecular Formula
C45H48N8O6
Molecular Weight
796.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

US10301288, Example 6
CAS Number1628439-59-7
PubChem CID86304332
IUPAC Name3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide
Molecular FormulaC45H48N8O6
Molecular Weight796.9
XLogP7.2
Topological Polar Surface Area163
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Heavy Atom Count59
Formal Charge0
Complexity1350
SMILES
CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OC5=NC(=NC=C5)NC6=CC(=CC(=C6)C(=O)NCCOCCOCCOC)C#C
InChI
InChI=1S/C45H48N8O6/c1-7-31-26-32(42(54)46-20-21-57-24-25-58-23-22-56-6)28-33(27-31)48-43-47-19-18-41(51-43)59-38-17-16-37(35-10-8-9-11-36(35)38)49-44(55)50-40-29-39(45(3,4)5)52-53(40)34-14-12-30(2)13-15-34/h1,8-19,26-29H,20-25H2,2-6H3,(H,46,54)(H,47,48,51)(H2,49,50,55)
InChIKey
MMBUUNLZGRAVKE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of US10301288, Example 6
CAS: 1628439-59-7
CID: 86304332
Formula: C45H48N8O6
MW: 796.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight796.9
XLogP37.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Exact Mass796.36968128
Monoisotopic Mass796.36968128
Topological Polar Surface Area163 Ų
Heavy Atom Count59
Formal Charge0
Complexity1350
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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