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ML380

CAT: 0804-HY-12439-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12439-06Size:100 mg
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Description
ML380 is a potent, subtype-selective, and brain-penetrant positive allosteric modulator (PAM) of M5 mAChR, with EC50s of 190 and 610 nM for human and rat M5, respectively. ML380 exhibits moderate selectivity versus the M1 and M3 mAChR subtypes. ML380 could increase the affinity of ACh for the M5 mAChR[1][2][3].
CAS Number
1627138-52-6
UNSPSC
12352005
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/ml380.html
Concentration
10mM
Purity
99.87
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1CCN(S(=O)(C2=CC3=C(NN=C3)C=C2)=O)CC1)N(CC)CC4=CC=CC=C4C(F)(F)F
Molecular Formula
C23H25F3N4O3S
Molecular Weight
494.53
References & Citations
[1]Gentry PR, et, al. Development of a highly potent, novel M5 positive allosteric modulator (PAM) demonstrating CNS exposure: 1- ((1H-indazol-5-yl) sulfoneyl) -N-ethyl-N- (2- (trifluoromethyl) benzyl) piperidine-4-carboxamide (ML380) . J Med Chem. 2014 Sep 25;57 (18) :7804-10.|[2]Berizzi AE, et, al. Molecular Mechanisms of Action of M5 Muscarinic Acetylcholine Receptor Allosteric Modulators. Mol Pharmacol. 2016 Oct;90 (4) :427-36.|[3]Berizzi AE, et, al. Structure-Activity Relationships of Pan-Gα q/11 Coupled Muscarinic Acetylcholine Receptor Positive Allosteric Modulators. ACS Chem Neurosci. 2018 Jul 18;9 (7) :1818-1828.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
MAChR1; mAChR3; mAChR5

Chemical Information

ML380
CAS Number1627138-52-6
PubChem CID71737672
IUPAC NameN-ethyl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.5
XLogP3.4
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity811
SMILES
CCN(CC1=CC=CC=C1C(F)(F)F)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NN=C4
InChI
InChI=1S/C23H25F3N4O3S/c1-2-29(15-17-5-3-4-6-20(17)23(24,25)26)22(31)16-9-11-30(12-10-16)34(32,33)19-7-8-21-18(13-19)14-27-28-21/h3-8,13-14,16H,2,9-12,15H2,1H3,(H,27,28)
InChIKey
FJPQEOQGIZSLES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ML380
CAS: 1627138-52-6
CID: 71737672
Formula: C23H25F3N4O3S
MW: 494.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.5
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass494.15994633
Monoisotopic Mass494.15994633
Topological Polar Surface Area94.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity811
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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