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ML350

CAT: 0013-GTR19198867-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198867-01Size:25 mg
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Description
ML350 (CYM-50202) is a potent and selective kappa opioid receptor (KOR) antagonist with an IC50 of 12.6 nM. It exhibits favorable solubility and CNS penetration, making it a useful research tool for investigating KOR function in both in vitro assays and in vivo models of CNS disorders, without the prolonged effects of classic antagonists.
CAS Number
1565852-90-5
Field of Research
Metabolism Research
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
Storage Conditions
-20°C
Notes
For research use only.

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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