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ML385

CAT: 0957-S8790-10mM/1mLSize: 10 mM/1mLDry Ice: NoHazardous: No
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CAT#:0957-S8790-10mM/1mLSize:10 mM/1mL
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
846557-71-9
Target
Nrf2
Applications
NF-κB
Smiles
CC1=CC=CC=C1C (=O) N2CCC3=C2C=CC (=C3) C4=C (SC (=N4) NC (=O) CC5=CC6=C (C=C5) OCO6) C
Molecular Formula
C29H25N3O4S
Additionnal Information
ML385 is a novel and specific NRF2 inhibitor with an IC50 of 1.9 μM. It inhibits the downstream target gene expression of NRF2. NRF2 regulates the activity of several ferroptosis and lipid peroxidation-related proteins.
Storage Conditions
3 years -20°C powder

Chemical Information

ML385
CAS Number846557-71-9
PubChem CID1383822
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
Molecular FormulaC29H25N3O4S
Molecular Weight511.6
XLogP5.3
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity844
SMILES
CC1=CC=CC=C1C(=O)N2CCC3=C2C=CC(=C3)C4=C(SC(=N4)NC(=O)CC5=CC6=C(C=C5)OCO6)C
InChI
InChI=1S/C29H25N3O4S/c1-17-5-3-4-6-22(17)28(34)32-12-11-20-15-21(8-9-23(20)32)27-18(2)37-29(31-27)30-26(33)14-19-7-10-24-25(13-19)36-16-35-24/h3-10,13,15H,11-12,14,16H2,1-2H3,(H,30,31,33)
InChIKey
LINHYWKZVCNAMQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ML385
CAS: 846557-71-9
CID: 1383822
Formula: C29H25N3O4S
MW: 511.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight511.6
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass511.15657746
Monoisotopic Mass511.15657746
Topological Polar Surface Area109 Ų
Heavy Atom Count37
Formal Charge0
Complexity844
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T4360-01ML385
HY-100523RML385 (Standard)

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