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Chemical structure of HECT E3-IN-1

GC69217

HECT E3-IN-1

Also known as methyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate

HECT E3-IN-1 (compound 3) is an inhibitor of HECT E3 ligase· HECT E3-IN-1 (compound 3) disrupts the non-covalent binding site of Ub with Nedd4-1

ChemicalCAS1810058-52-6MW370.44FormulaC21H26N2O4
CAS number
1810058-52-6
Molecular weight
370.44
Formula
C21H26N2O4
Solubility
DMSO ： 100 mg/mL (269·95 mM; Need ultrasonic)
InChIKey
ONZCVJIBENGLKN-RMKNXTFCSA-N
Catalogue number
GC69217
Brand
GLPBIO
Computed properties PubChem CID 91844662 · XLogP 3 · TPSA 69.6 Ų · H-bond donors 1
XLogP
3
TPSA
69.6 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
7
Heavy atoms
27

SMILES CC1=C(C2=C(N1C3CCCC3)C=CC(=C2)OC)C(=O)NC/C=C/C(=O)OC

Computed descriptors from PubChem (CID 91844662), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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