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ML350

CAT: 0931-T25819-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25819-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1565852-90-5
Target
Others, Endogenous Metabolite
Related Pathways
Others, Metabolism
Bioactivity
ML350 (CYM-50202) is a KOR (IC50: 12.6 nM) antagonist with good and moderate selectivity against the DOR and MOR. CYM-50202 displayed high solubility and excellent CNS penetration. CYM-50202 did not display long-lasting pharmacodynamic effects observed with prototypical KOR antagonists.
Smiles
C(OC)(=O)C1=C(N=CC(Br)=C1)N2C[C@H](O)[C@@H](NC3CCCCC3)CC2
Molecular Formula
C18H26BrN3O3
Molecular Weight
412.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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
GTR19198867-01ML350

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