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Compound Detail

CHEMBL1182210

BENZETHONIUM
🧪 Phase II
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🧪 Phase II
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1182210
Name BENZETHONIUM
Phase Phase II
Structure Type MOL
InChI Key SIYLLGKDQZGJHK-UHFFFAOYSA-N

Known Names

Benzethonium Benzethonium cation Benzethonium ion Benzothonium
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
4
Known Names

Molecular Properties

412.6
MW (Da)
6.07
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -ium; -onium

Extended Properties

Molecular Formula C27H42NO2+
MW 412.64
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.61

ATC Classification

R02AA09
benzethonium
Level 1: RESPIRATORY SYSTEM
Level 2: THROAT PREPARATIONS

Literature References

PubMed DOI Target Context # Activities
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 4
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 4
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 3
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 3
37468498 10.1038/s41467-023-40064-9 Androgen receptor 3
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 3
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 3
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 3
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
37468498 10.1038/s41467-023-40064-9 Sodium-dependent dopamine transporter 2
37468498 10.1038/s41467-023-40064-9 Amine oxidase [flavin-containing] A 2
37468498 10.1038/s41467-023-40064-9 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 D(3) dopamine receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 2
37468498 10.1038/s41467-023-40064-9 Estrogen receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2

Data from ChEMBL 36 via Core Engine