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AP-521 (free base)

CAT: 0804-HY-105161Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-105161Size:1 Each
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Description
AP-521 (free base) is a benzothienopyridine derivative that exhibits potent anxiolytic effects by acting as a postsynaptic 5-HT1A receptor agonist and by enhancing serotonergic neural transmission in the medial prefrontal cortex (mPFC) . AP-521 (free base) is promising for research of anxiety disorders[1].
CAS Number
151227-58-6
UNSPSC
12352005
Target
5-HT Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ap-521-free-base.html
Smiles
O=C([C@H]1CC(C2=CC=CC=C2S3)=C3CN1)NCC4=CC=C(OCO5)C5=C4
Molecular Formula
C20H18N2O3S
Molecular Weight
366.43
References & Citations
[1]Kasahara K, et al. The effects of AP521, a novel anxiolytic drug, in three anxiety models and on serotonergic neural transmission in rats. J Pharmacol Sci. 2015 Jan;127 (1) :109-16.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
5-HT1 Receptor

Chemical Information

3-((Benzodioxol-5-yl)methylaminocarbonyl)-1,2,3,4-tetrahydro(1)benzothieno(2.3-c)pyridine

binds only to 5-HT(1A) receptors; has anticonflict activity and lessens memory impairment; RN given refers to (R)-isomer; structure given in first source

CAS Number151227-58-6
PubChem CID9887402
IUPAC Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
Molecular FormulaC20H18N2O3S
Molecular Weight366.4
XLogP3.1
Topological Polar Surface Area87.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity533
SMILES
C1[C@@H](NCC2=C1C3=CC=CC=C3S2)C(=O)NCC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H18N2O3S/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15/h1-7,15,21H,8-11H2,(H,22,23)/t15-/m1/s1
InChIKey
LJJLQEVGMKLKNY-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of 3-((Benzodioxol-5-yl)methylaminocarbonyl)-1,2,3,4-tetrahydro(1)benzothieno(2.3-c)pyridine
CAS: 151227-58-6
CID: 9887402
Formula: C20H18N2O3S
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass366.10381361
Monoisotopic Mass366.10381361
Topological Polar Surface Area87.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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