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PF-543 hydrochloride

CAT: 0957-S7177-5mgSize: 5 mgDry Ice: YesHazardous: No
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CAT#:0957-S7177-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1706522-79-3
Target
SPHK
Applications
Immunology & Inflammation
Smiles
CC1=CC (=CC (=C1) OCC2=CC=C (C=C2) CN3CCCC3CO) CS (=O) (=O) C4=CC=CC=C4.Cl
Molecular Formula
C27H32ClNO4S
Additionnal Information
PF-543 hydrochloride, a novel sphingosine-competitive inhibitor of SphK1, inhibits SphK1 with IC50 and Ki of 2.0 nM and 3.6 nM, exhibits >100-fold selectivity over the SphK2 isoform. PF-543 hydrochloride induces apoptosis, necrosis, and autophagy.
Storage Conditions
2 years -80 in solvent

Chemical Information

PF 543 HCl
CAS Number1706522-79-3
PubChem CID121230770
IUPAC Name[(2R)-1-[[4-[[3-(benzenesulfonylmethyl)-5-methylphenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
Molecular FormulaC27H32ClNO4S
Molecular Weight502.1
Topological Polar Surface Area75.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity679
SMILES
CC1=CC(=CC(=C1)OCC2=CC=C(C=C2)CN3CCC[C@@H]3CO)CS(=O)(=O)C4=CC=CC=C4.Cl
InChI
InChI=1S/C27H31NO4S.ClH/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29;/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3;1H/t25-;/m1./s1
InChIKey
WNKWAZFYPZMDGJ-VQIWEWKSSA-N
Chemical Structure
2D Structure
2D structure of PF 543 HCl
CAS: 1706522-79-3
CID: 121230770
Formula: C27H32ClNO4S
MW: 502.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass501.1740574
Monoisotopic Mass501.1740574
Topological Polar Surface Area75.2 Ų
Heavy Atom Count34
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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