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Chemical structure of Ferroptosis inducer-1

GC75303

Ferroptosis inducer-1

Also known as methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

Ferroptosis inducer-1 (compound BX-3a) is a Ferroptosis inducer with antitumor potential

ChemicalCAS2375357-96-1MW464.9FormulaC25H21ClN2O5
CAS number
2375357-96-1
Molecular weight
464.9
Formula
C25H21ClN2O5
Solubility
DMSO: 100 mg/mL (215·10 mM; Need ultrasonic)
InChIKey
AEFRDVDAQLIGSO-OFNKIYASSA-N
Catalogue number
GC75303
Brand
GLPBIO
Computed properties PubChem CID 139446583 · XLogP 3.7 · TPSA 88.7 Ų · H-bond donors 1
XLogP
3.7
TPSA
88.7 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
7
Heavy atoms
33

SMILES COC(=O)[C@H]1CC2=C([C@@H](N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OCC#C)NC4=CC=CC=C24

Computed descriptors from PubChem (CID 139446583), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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