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EA-B2L

CAT: 0013-GTR19241435-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241435-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
EA-B2L is a potent degrader of glutathione S-transferase P1 (GSTP1) with a DC50 of 48 μM, composed of Ethacrynic acid conjugated to Boc2Lys. This PROTAC molecule is a valuable chemical tool for investigating GSTP1's role in oncology, supporting both in vitro and in vivo cancer research studies.
CAS Number
1354444-72-6
Field of Research
Protein Biochemistry
Smiles
C (C (CC) =C) (=O) C1=C (Cl) C (Cl) =C (OCC (NCCCCCCNC ([C@@H] (NC (OC (C) (C) C) =O) CCCCNC (OC (C) (C) C) =O) =O) =O) C=C1
Molecular Formula
C35H54Cl2N4O8
Molecular Weight
729.73
Storage Conditions
-20°C
Notes
For research use only.

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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