ML162
Basic information
- CAS
1035072-16-2- Standard SMILES
COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl- InChIKey
UNVKYJSNMVDZJE-UHFFFAOYSA-N- Molecular formula
- C23H22Cl2N2O3S
- Average molar mass
- 477.4 g/mol
- Monoisotopic mass
- 476.0728191
Names & identifiers
- Preferred name
- ML162
- IUPAC
- 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
- English name
- ML162
- Molecular formula
- C23H22Cl2N2O3S
- Molecular weight
- 477.40338
Names & synonyms
ML1621035072-16-2ML-162RefChem:925987CHEBI:1764992-[(chloroacetyl)(3-chloro-4-methoxyphenyl)amino]-N-(2-phenylethyl)-2-thien-2-ylacetamide2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamideMFCD03450805SMR000206941MLS0005839552-chloro-N-(3-chloro-4-methoxyphenyl)-N-(2-oxo-2-(phenethylamino)-1-(thiophen-2-yl)ethyl)acetamidealpha-[(2-chloroacetyl)(3-chloro-4-methoxyphenyl)amino]-N-(2-phenylethyl)-2-thiopheneacetamide
Show more names
ML162, 10 mM in DMSO2-Thiopheneacetamide, α-[(2-chloroacetyl)(3-chloro-4-methoxyphenyl)amino]-N-(2-phenylethyl)-2-Chloro-N-(3-chloro-4-methoxyphenyl)-N-{2-oxo-2-[(2-phenylethyl)amino]-1-(2-thienyl)ethyl}acetamidep62,Glutathione Peroxidase,GPX4,ML-162,Nrf2,anticancer,HRAS,Ferroptosis,Inhibitor,inhibit,ML 162,ML162
BRD5421BRD-54212-(3-chloro-N-(2-chloro-1-oxoethyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamideDPI72-[2-chloro-N-(3-chloro-4-methoxyphenyl)acetamido]-N-(2-phenylethyl)-2-(thiophen-2-yl)acetamideMLS002588779MLS002703080C23H22Cl2N2O3S
Database identifiers
- CAS
1035072-16-2- PubChem CID
- 3689413
- ChEMBL
CHEMBL1499544- EC Number
- 188-421-7
- Nikkaji
- J3.022.654B
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 86.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 591
Physicochemical properties
- Boiling point
- 699.3 · 699.3±55.0 °C(Predicted)
- Density
- 1.342 · 1.342±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 10 · DMF:10.0(Max Conc. mg/mL);20.95(Max Conc. mM)DMSO:25.0(Max Conc. mg/mL);52.37(Max Conc. mM)Ethanol:1.0(Max Conc. mg/mL);2.09(Max Conc. mM)
- form
- A crystalline solid
- pka
- 13.84 · 13.84±0.46(Predicted)
- color
- Off-white to light yellow
- InChI
- 1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)
- InChIKey
- UNVKYJSNMVDZJE-UHFFFAOYSA-N
- SMILES
- [s]1c(ccc1)C(N(c3cc(c(cc3)OC)Cl)C(=O)CCl)C(=O)NCCc2ccccc2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
DescriptionML-162 is an inhibitor of glutathione peroxidase 4 (GPX4) and decreases GPX4 levels in MDA-MB-231 breast cancer cells, as well as the viability of BT-549 breast cancer cells.
UsesML162 is a covalent glutathione peroxidase 4 (GPX4) inhibitor. ML162 has a selective lethal effect on mutant RAS oncogene-expressing cell lines[1][2]
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