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PD 144418 oxalate

CAT: 1410-M35099-01Size: 1 EachDry Ice: NoHazardous: No
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Description
PD 144418 oxalate is a highly potent and selective sigma 1 (σ1) receptor ligand with a Ki value of 0.08 nM for σ1 and 1377 nM for σ2, exhibiting negligible affinity for other receptors, ion channels, and enzymes, and demonstrating potential antipsychotic activity.
CAS Number
1794760-28-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
372.42
Molecular Formula
C20H24N2O5
Notes
Research use only, not for human use.
Receptor
Sigma receptor

Chemical Information

PD 144418 Oxalate
CAS Number1794760-28-3
PubChem CID53447361
IUPAC Name3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole;oxalic acid
Molecular FormulaC20H24N2O5
Molecular Weight372.4
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity432
SMILES
CCCN1CCC=C(C1)C2=CC(=NO2)C3=CC=C(C=C3)C.C(=O)(C(=O)O)O
InChI
InChI=1S/C18H22N2O.C2H2O4/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15;3-1(4)2(5)6/h5-9,12H,3-4,10-11,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
IWSFHSVGBKPYFN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PD 144418 Oxalate
CAS: 1794760-28-3
CID: 53447361
Formula: C20H24N2O5
MW: 372.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass372.16852187
Monoisotopic Mass372.16852187
Topological Polar Surface Area104 Ų
Heavy Atom Count27
Formal Charge0
Complexity432
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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