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ML377

CAT: 0804-HY-122904Size: 1 EachDry Ice: NoHazardous: No
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Description
ML377 is a selective triacylglyceride accumulation inhibitor with an IC50 of 1.1 μM[1].
CAS Number
2650088-70-1
UNSPSC
12352005
Target
Endogenous Metabolite
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Smiles
O=C(C1=CC=CC(CN2CCOCC)=C1C2=O)NC3=CC=CC(C4=NC5=CC=CC=C5N4)=C3
Molecular Formula
C26H24N4O3
Molecular Weight
440.49
References & Citations
[1]Hershberger PM, et al. Inhibitors of Myocyte Triacylglyceride Accumulation. 2013 Dec 15 [updated 2015 Feb 11]. In: Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD) : National Center for Biotechnology Information (US) ; 2010–.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

TG accumulation inhibitor ML377
CAS Number2650088-70-1
PubChem CID71677755
IUPAC NameN-[3-(1H-benzimidazol-2-yl)phenyl]-2-(2-ethoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
Molecular FormulaC26H24N4O3
Molecular Weight440.5
XLogP3.2
Topological Polar Surface Area87.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity703
SMILES
CCOCCN1CC2=C(C1=O)C(=CC=C2)C(=O)NC3=CC=CC(=C3)C4=NC5=CC=CC=C5N4
InChI
InChI=1S/C26H24N4O3/c1-2-33-14-13-30-16-18-8-6-10-20(23(18)26(30)32)25(31)27-19-9-5-7-17(15-19)24-28-21-11-3-4-12-22(21)29-24/h3-12,15H,2,13-14,16H2,1H3,(H,27,31)(H,28,29)
InChIKey
GRVJTJHNPYILOR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TG accumulation inhibitor ML377
CAS: 2650088-70-1
CID: 71677755
Formula: C26H24N4O3
MW: 440.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.5
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass440.18484064
Monoisotopic Mass440.18484064
Topological Polar Surface Area87.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity703
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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