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ML350

CAT: 0804-HY-116163Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-116163Size:1 Each
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Description
ML350 (CYM50202) is a highly potent OPRK1 antagonist with selectivity and broad biological applications. With IC50 values of 9-16 nM, ML350 shows high selectivity for OPRK1, with selectivity of 219-382-fold and 20-35-fold relative to OPRD1 and OPRM1, respectively. ML350 exhibited favorable characteristics in in vivo pharmacokinetic analysis, including high passive membrane permeability and moderate human plasma protein binding. Extensive screening of ML350 against multiple ion channels, receptors, and transporters showed that it does not have adverse off-target effects[1].
CAS Number
1565852-90-5
Product Name Alternative
CYM50202
UNSPSC
12352005
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/ml350.html
Smiles
O=C(OC)C1=CC(Br)=CN=C1N2C[C@@H]([C@H](CC2)NC3CCCCC3)O
Molecular Formula
C18H26BrN3O3
Molecular Weight
412.32
References & Citations
[1]Optimization and characterization of an opioid kappa receptor (OPRK1) antagonist
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CID 118264113
CAS Number1565852-90-5
PubChem CID118264113
IUPAC Namemethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
Molecular FormulaC18H26BrN3O3
Molecular Weight412.3
XLogP2.8
Topological Polar Surface Area74.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity447
SMILES
COC(=O)C1=C(N=CC(=C1)Br)N2CC[C@@H]([C@H](C2)O)NC3CCCCC3
InChI
InChI=1S/C18H26BrN3O3/c1-25-18(24)14-9-12(19)10-20-17(14)22-8-7-15(16(23)11-22)21-13-5-3-2-4-6-13/h9-10,13,15-16,21,23H,2-8,11H2,1H3/t15-,16-/m0/s1
InChIKey
AJYHHWYDOWTOKZ-HOTGVXAUSA-N
Chemical Structure
2D Structure
2D structure of CID 118264113
CAS: 1565852-90-5
CID: 118264113
Formula: C18H26BrN3O3
MW: 412.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.3
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass411.11575
Monoisotopic Mass411.11575
Topological Polar Surface Area74.7 Ų
Heavy Atom Count25
Formal Charge0
Complexity447
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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