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ML385

CAT: 0804-HY-100523-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100523-06Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML385 is a specific nuclear factor erythroid 2-related factor 2 (NRF2) inhibitor with an IC50 of 1.9 μM.
CAS Number
846557-71-9
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Ferroptosis; Keap1-Nrf2
Type
Reference compound
Related Pathways
Apoptosis; NF-κB
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ML385.html
Purity
99.95
Solubility
DMSO : 25 mg/mL (ultrasonic) |H2O : < 0.1 mg/mL
Smiles
O=C(NC1=NC(C2=CC=C(N(C(C3=C(C)C=CC=C3)=O)CC4)C4=C2)=C(C)S1)CC5=CC(OCO6)=C6C=C5
Molecular Formula
C29H25N3O4S
Molecular Weight
511.59
Precautions
H302, H315, H319, H335
References & Citations
[1]Singh A, et al. Small Molecule Inhibitor of NRF2 Selectively Intervenes Therapeutic Resistance in KEAP1-Deficient NSCLC Tumors. ACS Chem Biol. 2016 Nov 18;11 (11) :3214-3225.|[2]Xinnong Liu, et al. Isoliquiritigenin ameliorates acute pancreatitis in mice via inhibition of oxidative stress and modulation of the Nrf2/HO-1 pathway. Oxid Med Cell Longev. 20 March 2018.|[3]Xian P, et al. Mesenchymal stem cell-derived exosomes as a nanotherapeutic agent for amelioration of inflammation-induced astrocyte alterations in mice.Theranostics. 2019 Aug 14;9 (20) :5956-5975.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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