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SJFα

CAT: 0804-HY-114404-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-114404-06Size:100 mg
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Description
SJFα is a selective p38α PROTAC degrader with a DC50 of 7.16 nM and Dmax of 97.4%. SJFα is far less effective at degrading p38δ (DC50 = 299 nM). SJFαcan be used for the research of cancer, such as breast cancer[1]. (Structure Note: Pink: p38α ligand ; Blue: VHL ligand (HY-125845) )
CAS Number
2254609-27-1
UNSPSC
12352005
Target
P38 MAPK; PROTACs
Type
Reference compound
Related Pathways
MAPK/ERK Pathway; PROTAC
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/SJF_alpha_.html
Purity
99.61
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
FC1=CC=C(NC(C2(CC2)C(NC3=CC(F)=C(OC4=C(C=C(OC)C(OCCCCOCCCCOCC(N[C@@H](C(C)(C)C)C(N5[C@H](C(NCC6=CC=C(C7=C(C)N=CS7)C=C6)=O)C[C@@H](O)C5)=O)=O)=C8)C8=NC=C4)C=C3)=O)=O)C=C1
Molecular Formula
C59H67F2N7O11S
Molecular Weight
1120.27
References & Citations
[1]Smith BE, et al. Differential PROTAC substrate specificity dictated by orientation of recruited E3 ligase. Nat Commun. 2019 Jan 10;10 (1) :131.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
P38α; p38δ; von Hippel-Lindau (VHL)

Chemical Information

SJFalpha
CAS Number2254609-27-1
PubChem CID137628677
IUPAC Name1-N'-[3-fluoro-4-[7-[4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butoxy]butoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Molecular FormulaC59H67F2N7O11S
Molecular Weight1120.3
XLogP8.7
Topological Polar Surface Area257
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count27
Heavy Atom Count80
Formal Charge0
Complexity2010
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCCCOCCCCOC4=CC5=NC=CC(=C5C=C4OC)OC6=C(C=C(C=C6)NC(=O)C7(CC7)C(=O)NC8=CC=C(C=C8)F)F)O
InChI
InChI=1S/C59H67F2N7O11S/c1-36-52(80-35-64-36)38-12-10-37(11-13-38)32-63-54(71)46-29-42(69)33-68(46)55(72)53(58(2,3)4)67-51(70)34-77-26-7-6-24-76-25-8-9-27-78-50-31-45-43(30-49(50)75-5)47(20-23-62-45)79-48-19-18-41(28-44(48)61)66-57(74)59(21-22-59)56(73)65-40-16-14-39(60)15-17-40/h10-20,23,28,30-31,35,42,46,53,69H,6-9,21-22,24-27,29,32-34H2,1-5H3,(H,63,71)(H,65,73)(H,66,74)(H,67,70)/t42-,46+,53-/m1/s1
InChIKey
GXDYWQXTEYENEU-WFYKIECOSA-N
Chemical Structure
2D Structure
2D structure of SJFalpha
CAS: 2254609-27-1
CID: 137628677
Formula: C59H67F2N7O11S
MW: 1120.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1120.3
XLogP38.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count27
Exact Mass1119.45873348
Monoisotopic Mass1119.45873348
Topological Polar Surface Area257 Ų
Heavy Atom Count80
Formal Charge0
Complexity2010
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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