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EA-B2L

CAT: 0804-HY-169350Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-169350Size:1 Each
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Description
EA-B2L is a potent degrader of glutathione S-transferase (GSTP), with the DC50 of 48 μM. EA-B2L is a kind of Boc2Lys-linked Ethacrynic acid. EA-B2L plays an important role in cancer research[1].
CAS Number
1354444-72-6
UNSPSC
12352211
Target
Glutathione S-transferase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ea-b2l.html
Smiles
CCC(C(C1=C(C(Cl)=C(C=C1)OCC(NCCCCCCNC([C@H](CCCCNC(OC(C)(C)C)=O)NC(OC(C)(C)C)=O)=O)=O)Cl)=O)=C
Molecular Formula
C35H54Cl2N4O8
Molecular Weight
729.73
References & Citations
[1]Hui Sun, et al. Identification of Boc2Lys-Linked Ethacrynic Acid and Its Analogues As Efficient Glutathione S-Transferase Degraders. ACS Med Chem Lett. 2024 Oct 14;15 (11) :1852-1859
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

tert-butyl N-[(2S)-1-[6-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CAS Number1354444-72-6
PubChem CID176419304
IUPAC Nametert-butyl N-[(2S)-1-[6-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
Molecular FormulaC35H54Cl2N4O8
Molecular Weight729.7
XLogP6.9
Topological Polar Surface Area161
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count24
Heavy Atom Count49
Formal Charge0
Complexity1090
SMILES
CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)NCCCCCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)Cl)Cl
InChI
InChI=1S/C35H54Cl2N4O8/c1-9-23(2)30(43)24-17-18-26(29(37)28(24)36)47-22-27(42)38-19-13-10-11-14-20-39-31(44)25(41-33(46)49-35(6,7)8)16-12-15-21-40-32(45)48-34(3,4)5/h17-18,25H,2,9-16,19-22H2,1,3-8H3,(H,38,42)(H,39,44)(H,40,45)(H,41,46)/t25-/m0/s1
InChIKey
JCGCSVDVJPNMLG-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of tert-butyl N-[(2S)-1-[6-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CAS: 1354444-72-6
CID: 176419304
Formula: C35H54Cl2N4O8
MW: 729.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight729.7
XLogP36.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count24
Exact Mass728.3318701
Monoisotopic Mass728.3318701
Topological Polar Surface Area161 Ų
Heavy Atom Count49
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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