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ML358

CAT: 0804-HY-123693Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-123693Size:1 Each
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Description
ML358 is a first in class, potent, and selective inhibitor of the SKN-1 pathway (IC50=0.24 μM) . ML358 sensitizes the model nematode C. elegans to oxidants and anthelmintic. ML358 potentially used as adjuvants to increase the efficacy and useful life of current anthelmintics[1].
CAS Number
1158607-44-3
UNSPSC
12352005
Target
Insecticide
Type
Reference compound
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ml358.html
Solubility
10 mM in DMSO
Smiles
CCOC1=C(C(Cl)=CC(CNC2CCCC2)=C1)OCC3=CC=C(C=C3)Cl.[H]Cl
Molecular Formula
C21H26Cl3NO2
Molecular Weight
430.80
References & Citations
[1]Peddibhotla, S, et al. Discovery of ML358, a Selective Small Molecule Inhibitor of the SKN-1 Pathway Involved in Drug Detoxification and Resistance in Nematodes. ACS Chemical Biology, 10 (8), 1871–1879.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N-(3-chloro-4-((4-chlorobenzyl)oxy)-5-ethoxybenzyl)cyclopentanamine hydrochloride
CAS Number1158607-44-3
PubChem CID17289730
IUPAC NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride
Molecular FormulaC21H26Cl3NO2
Molecular Weight430.8
Topological Polar Surface Area30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count27
Formal Charge0
Complexity397
SMILES
CCOC1=C(C(=CC(=C1)CNC2CCCC2)Cl)OCC3=CC=C(C=C3)Cl.Cl
InChI
InChI=1S/C21H25Cl2NO2.ClH/c1-2-25-20-12-16(13-24-18-5-3-4-6-18)11-19(23)21(20)26-14-15-7-9-17(22)10-8-15;/h7-12,18,24H,2-6,13-14H2,1H3;1H
InChIKey
ZAMVVVGRBNNUSR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(3-chloro-4-((4-chlorobenzyl)oxy)-5-ethoxybenzyl)cyclopentanamine hydrochloride
CAS: 1158607-44-3
CID: 17289730
Formula: C21H26Cl3NO2
MW: 430.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass429.102912
Monoisotopic Mass429.102912
Topological Polar Surface Area30.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity397
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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