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2-Stearoxyphenethyl phosphocholin

CAT: 0804-HY-163114Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-163114Size:1 Each
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Description
2-Stearoxyphenethyl phosphocholin (compound 1a) is a p38 MAPK inhibitor with anticancer activity. 2-Stearoxyphenethyl phosphocholin may bind to the p38 MAPK lipid-binding pocket and has broad-spectrum anti-tumor and lipid-modulating activities[1].
CAS Number
2170888-39-6
UNSPSC
12352005
Target
P38 MAPK
Type
Reference compound
Related Pathways
MAPK/ERK Pathway
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/2-stearoxyphenethyl-phosphocholin.html
Solubility
10 mM in DMSO
Smiles
O=P(OCCC1=C(OCCCCCCCCCCCCCCCCCC)C=CC=C1)(OCC[N+](C)(C)C)[O-]
Molecular Formula
C31H58NO5P
Molecular Weight
555.77
References & Citations
[1]Hassan AHE, et al. Design, synthesis, and study of novel phenethyl-based antitumor phospholipids downregulating p38 mitogen-activated protein kinase. J Enzyme Inhib Med Chem. 2023 Dec;38 (1) :2217695.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-Stearoxyphenethyl phosphocholin
CAS Number2170888-39-6
PubChem CID142741358
IUPAC Name2-(2-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC31H58NO5P
Molecular Weight555.8
XLogP9.7
Topological Polar Surface Area67.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count26
Heavy Atom Count38
Formal Charge0
Complexity575
SMILES
CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1CCOP(=O)([O-])OCC[N+](C)(C)C
InChI
InChI=1S/C31H58NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-35-31-24-21-20-23-30(31)25-28-36-38(33,34)37-29-26-32(2,3)4/h20-21,23-24H,5-19,22,25-29H2,1-4H3
InChIKey
JJHHONJQMAWVJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Stearoxyphenethyl phosphocholin
CAS: 2170888-39-6
CID: 142741358
Formula: C31H58NO5P
MW: 555.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.8
XLogP39.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count26
Exact Mass555.40526095
Monoisotopic Mass555.40526095
Topological Polar Surface Area67.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity575
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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