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ML381

CAT: 0804-HY-101839-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-101839-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML381 (VU0488130) is a highly selective, central nervous system penetrant mAChR M5 orthogonal antagonist (IC50 = 450 nM; Ki = 340 nM) . ML381 is unstable in rat plasma and can be mainly used as a molecular probe for in vitro and electrophysiological studies[1][2].
CAS Number
1623481-80-0
Product Name Alternative
VU0488130
UNSPSC
12352005
Hazard Statement
H302, H315, H319
Target
MAChR
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ml381.html
Purity
99.87
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=NOC(COC2=CC=CC(C(C)=O)=C2)=C1)N(C)[C@H](C3=NC=CC=C3)C
Molecular Formula
C21H21N3O4
Molecular Weight
379.41
Precautions
H302, H315, H319
References & Citations
[1]Gentry PR, et al. Discovery, synthesis and characterization of a highly muscarinic acetylcholine receptor (mAChR) -selective M5-orthosteric antagonist, VU0488130 (ML381) : a novel molecular probe. ChemMedChem. 2014 Aug;9 (8) :1677-82.
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

ML381
CAS Number1623481-80-0
PubChem CID42519285
IUPAC Name5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]-1,2-oxazole-3-carboxamide
Molecular FormulaC21H21N3O4
Molecular Weight379.4
XLogP2.2
Topological Polar Surface Area85.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity544
SMILES
C[C@@H](C1=CC=CC=N1)N(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(=O)C
InChI
InChI=1S/C21H21N3O4/c1-14(19-9-4-5-10-22-19)24(3)21(26)20-12-18(28-23-20)13-27-17-8-6-7-16(11-17)15(2)25/h4-12,14H,13H2,1-3H3/t14-/m0/s1
InChIKey
JMYDHMCYZKRDPD-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of ML381
CAS: 1623481-80-0
CID: 42519285
Formula: C21H21N3O4
MW: 379.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight379.4
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass379.15320616
Monoisotopic Mass379.15320616
Topological Polar Surface Area85.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity544
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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