EA-B2L

CAT: 0931-T201479-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-T201479-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1354444-72-6

Target

E1/E2/E3 Enzyme, Ligand for E3 Ligase

Related Pathways

Ubiquitination, PROTAC

Bioactivity

EA-B2L is an effective degrader of glutathione S-transferase (GSTP) with a DC50 of 48 μM. It is composed of Ethacrynic acid linked to Boc2Lys. EA-B2L plays a significant role in cancer research.

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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 Number	1354444-72-6
PubChem CID	176419304
IUPAC Name	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
Molecular Formula	C35H54Cl2N4O8
Molecular Weight	729.7
XLogP	6.9
Topological Polar Surface Area	161
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	24
Heavy Atom Count	49
Formal Charge	0
Complexity	1090

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

CAS: 1354444-72-6

CID: 176419304

Formula: C35H54Cl2N4O8

MW: 729.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	729.7
XLogP3	6.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	24
Exact Mass	728.3318701
Monoisotopic Mass	728.3318701
Topological Polar Surface Area	161 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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EA-B2L

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