Molecular Details

DICL_CP_0333393 - 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0333393

PubChem CID

637858

Molecular Formula

C₁₇H₁₉NO₅

Molecular Weight

317.341 g/mol

Synonyms/Alias

[Piperlongumine; Piplartine; 20069-09-4; UNII-SGD66V4SVJ; (E)-1-(3-(3;4;5-trimethoxyphenyl)acryloyl)-5;6-dihydropyridin-2(1H)-one; SGD66V4SVJ; CHEBI:8241; 2(1H)-Pyridi; 5;6-dihydro-1-[(2E)-1-oxo-3-(3;...[Piperlongumine; Piplartine; 20069-09-4; UNII-SGD66V4SVJ; (E)-1-(3-(3;4;5-trimethoxyphenyl)acryloyl)-5;6-dihydropyridin-2(1H)-one; SGD66V4SVJ; CHEBI:8241; 2(1H)-Pyridi; 5;6-dihydro-1-[(2E)-1-oxo-3-(3;4;5-trimethoxyphenyl)-2-propen-1-yl]-; MFCD00075706; 1-[(2E)-3-(3;4;5-trimethoxyphenyl)prop-2-enoyl]-1;2;5;6-tetrahydropyridin-2-one; 1-[(E)-3-(3;4;5-trimethoxyphenyl)prop-2-enoyl]-2;3-dihydropyridin-6-one; 2(1H)-Pyridi; 5;6-dihydro-1-(1-oxo-3-(3;4;5-trimethoxyphenyl)-2-propenyl)-; (E)-; BRD2293; Piplartin; BRD-2293; (E)-1-[3-(3;4;5-Trimethoxyphenyl)acryloyl]-5;6-dihydropyridin-2(1H)-one; 5;6-Dihydro-1-(1-oxo-3-[3;4;5-trimethoxyphenyl]-trans-2-propenyl)-2[1H]-pyridi; 5;6-Dihydro-1-[1-oxo-3-(3;4;5-trimethoxyphenyl)-trans-2-propenyl]-2(1H)-pyridi; Piplartine;PPLGM; Prestwick_399; PPLGM; ST079382; Prestwick2_000604; Prestwick3_000604; Piperlongumine; Piplartine; PIPERLONGUMINE [MI]; 5;6-Dihydro-1-[(2E)-1-oxo-3-(3;4;5-trimethoxyphenyl)-2-propen-1-yl]-2(1H)-pyridi; BSPBio_000508; MLS002153903; SCHEMBL173092; SPECTRUM1505135; BPBio1_000560; CHEMBL465843; SCHEMBL2465593; 1-[3-(3;4;5-Trimethoxy-phenyl)-acryloyl]-5;6-dihydro-1H-pyridin-2-one; ACon1_001541; CHEBI:92424; DTXSID801029762; HMS1569J10; HMS2096J10; HMS2234K24; Piperlongumine; >=97% (HPLC); BCP13030; EX-A2925; HY-N2329; BDBM50462013; NSC794671; s7551; AKOS024284776; CCG-214375; NSC-794671; NCGC00096028-01; NCGC00096028-02; NCGC00096028-03; NCGC00096028-04; NCGC00096028-06; NCGC00096028-14; AC-32683; AS-74140; BP-25401; LS-14579; SMR001233252; CS-0021113; P2361; EN300-7424497; A920539; SR-01000841248; A1-00162; J-012992; N-(3;4;5-Trimethoxycinnamoyl)-D3-piperidin-2-one; Q7197361; SR-01000841248-2; BRD-K24132293-001-05-3; BRD-K24132293-001-09-5; BRD-K24132293-001-16-0; 5;6-Dihydro-1-(3;4;5-trimethoxycinnamoyl)-2(1H)-pyridi; 1-[(2E)-3-(3;4;5-Trimethoxyphenyl)-2-propenoyl]-5;6-dihydro-2(1H)-pyridi; 1-[(2E)-3-(3;4;5-Trimethoxyphenyl)-2-propenoyl]-5;6-dihydro-2(1H)-pyridi #; 1-[(2E)-3-(3;4;5-trimethoxyphenyl)prop-2-enoyl]-5;6-dihydropyridin-2(1H)-one; 5;6-Dihydro-1-[1-oxo-3-(3;4;5-trimethoxyphenyl)-2-propenyl]-2(1H)-pyridi; 9CI; 5;6-dihydro-1-[1-oxo-3-(3;4;5-triMethoxyphenyl)-allyl]-2(1H)-pyridi; Prop-2-en-1-one; 3-(3;4;5-trimethoxyphenyl)-1-(2;3-dihydropyridin-6(1H)-one-1-yl)-; 2(1H)-PYRIDI; 5;6-DIHYDRO-1-(1-OXO-3-(3;4;5-TRIMETHOXYPHENYL)-2- PROPENYL)-; (E)-]

InChI Key

VABYUUZNAVQNPG-BQYQJAHWSA-N

InChI

InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,...

IUPAC Name

1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

CAS Number

20069-09-4

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

42 43 0 0 0 0 0 0 0 0999 V2000
-3.4406 -3.0700 -2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 -1.7819 -1.6872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 -0.866...

Download SDF File (3576 bytes)

Experimental Data

Activity Data

Target Ion Channel

Transient receptor potential cation channel subfamily M member 3

Uniprot Accession Number

Q9HCF6

Function

Antagonist

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: >100000 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

Not mention

Holding Potential

Not specified

Temperature

Not mention

Test Method

Efflux Assay ([86] Rubidium Ion)

Test Species

HEK293T cell (Homo sapiens embryonic kidney 293T cell)

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1021/acscentsci.1c00070

URL

N/A (Not available)

PMID

34079902

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

2.0407

Complexity

85.609

TPSA (Å²)

65.07

H-Bond Donors

H-Bond Acceptors

Ring Count

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