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ML352

CAT: 0804-HY-16934-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-16934-01Size:5 mg
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Description
ML352 is a noncompetitive inhibitor of the presynaptic choline transporter (CHT) with Ki values of 92 and 166 nM for HEK293 cells expressing human CHT and mouse forebrain synaptosomes, respectively[1].
CAS Number
1649450-12-3
UNSPSC
12352005
Hazard Statement
H315-H319-H335
Target
Cholinesterase (ChE)
Type
Reference compound
Related Pathways
Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ml352.html
Purity
99.78
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
CC(C)C1=NOC(CNC(C2=CC(OC3CCN(C)CC3)=C(OC)C=C2)=O)=C1
Molecular Formula
C21H29N3O4
Molecular Weight
387.47
Precautions
P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P362-P403+P233-P405-P501
References & Citations
[1]Ennis EA, Wright J, Retzlaff CL, McManus OB, Lin Z, Huang X, et al. Identification and characterization of ML352: a novel, noncompetitive inhibitor of the presynaptic choline transporter. ACS Chem Neurosci. 2015 Mar 18;6 (3) :417-27.
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

N-((3-isopropylisoxazol-5-yl)methyl)-4-methoxy-3-((1-methylpiperidin-4-yl)oxy)benzamide

inhibits the presynaptic choline transporter; structure in first source

CAS Number1649450-12-3
PubChem CID70679283
IUPAC Name4-methoxy-3-(1-methylpiperidin-4-yl)oxy-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzamide
Molecular FormulaC21H29N3O4
Molecular Weight387.5
XLogP2.9
Topological Polar Surface Area76.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity496
SMILES
CC(C)C1=NOC(=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC3CCN(CC3)C
InChI
InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)
InChIKey
WBLVOWHFRUAMCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-((3-isopropylisoxazol-5-yl)methyl)-4-methoxy-3-((1-methylpiperidin-4-yl)oxy)benzamide
CAS: 1649450-12-3
CID: 70679283
Formula: C21H29N3O4
MW: 387.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.5
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass387.21580641
Monoisotopic Mass387.21580641
Topological Polar Surface Area76.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity496
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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