Acetyldigitoxin

Summary

Acetyldigitoxin (CHEMBL3545057) is an approved small-molecule anti-arrhythmia drug (ATC C01AA01) targeting ATP1A1; indicated across 1 condition including cardiovascular disorder.

At a glance

• Status: Approved (max clinical phase 4)
• Modality: Small molecule
• ATC class: C01AA01
• Targets: 1 (ATP1A1)
• Indications: 1 condition
• Chemistry: 807 Da · C43H66O14

Identifiers

Drug identity and classification

Field	Value
ChEMBL ID	CHEMBL3545057
Name	Acetyldigitoxin
Type	Small molecule
Max phase	4
FDA approved	no
PubChem CID	5284512
ChEBI	CHEBI:53773
ATC	C01AA01
Molecular formula	C43H66O14
Molecular weight	807
InChIKey	HPMZBILYSWLILX-UMDUKNJSSA-N

SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O

IUPAC name: [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate

ChEBI definition: A cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end.

Pharmacological roles (ChEBI): anti-arrhythmia drug, cardiotonic drug, enzyme inhibitor.

Also known as: Acetildigitoxina, Acetyldigitoxin, Acetyldigitoxine, Acetyldigitoxins .alpha.-form, Acylanid, ACETYLDIGITOXIN

Patent coverage: 244 distinct patent families (844 SureChEMBL compound mentions), from 1 matched compound structure(s). Mentions count patents naming the compound (not distinct inventions), so promiscuous / reference molecules inflate the mention figure — families are the dedup metric.

Targets

Targets

Primary targets (GtoPdb curated mechanism): the Cancer dependency column is the DepMap CRISPR fitness signal (% of screened cell lines dependent on the target).

Gene	Target	Action	pAffinity	Cancer dependency	UniProt
ATP1A1	sodium/potassium-transporting ATPase subunit α-1	Inhibition		84.2%	P05023

Bioactivity

No ChEMBL bioactivity rows at pChembl ≥ 5 (expected for biologics / antibodies).

Target pathways

Aggregated over 1 target gene(s): ATP1A1.

Top Reactome pathways

11 total, by targets touching each:

Pathway	Targets	Genes
Disease	1	ATP1A1
Transport of small molecules	1	ATP1A1
Muscle contraction	1	ATP1A1
Cardiac conduction	1	ATP1A1
Ion homeostasis	1	ATP1A1
Infectious disease	1	ATP1A1
Ion transport by P-type ATPases	1	ATP1A1
Potential therapeutics for SARS	1	ATP1A1
SARS-CoV Infections	1	ATP1A1
Viral Infection Pathways	1	ATP1A1
Ion channel transport	1	ATP1A1

Dominant GO biological processes

GO term	Targets
regulation of the force of heart contraction	1
regulation of sodium ion transport	1
intracellular sodium ion homeostasis	1
osmosensory signaling pathway	1
regulation of blood pressure	1
response to xenobiotic stimulus	1
establishment or maintenance of transmembrane electrochemical gradient	1
intracellular potassium ion homeostasis	1
negative regulation of glucocorticoid biosynthetic process	1
sodium ion transmembrane transport	1
sodium ion export across plasma membrane	1
negative regulation of heart contraction	1
positive regulation of heart contraction	1
positive regulation of striated muscle contraction	1
relaxation of cardiac muscle	1

Indications & clinical

Indications

1 indication (1 at ChEMBL trial phase 4). Phase below is the highest clinical-trial phase recorded for this drug against each disease — not the molecule’s overall approval status (that is in the Summary).

Indication	Trial phase	MONDO	EFO
cardiovascular disorder	4	MONDO:0004995	EFO:0000319

Clinical trials

Total trials: 0.

Clinical evidence (CIViC)

No CIViC predictive evidence (expected for non-precision-medicine drugs).

Pharmacology

Pharmacogenomics

No PharmGKB pharmacogenomic data curated for this drug.

Related molecules

Related molecules

Molecules sharing ≥1 of this drug’s curated primary targets, merged from two biobtree sources and ranked by shared-target count, then clinical phase: ChEMBL clinical-stage candidates (development phase ≥2) and PubChem drug-class bioactivity (approved / known drugs acting on the target). Deduplicated by drug name; the drug’s own salt forms are excluded. Note: for a drug with few primary targets a shared-target match can reflect off-target / promiscuous binding rather than the same therapeutic mechanism — the phase ordering surfaces bona-fide therapeutics first.

6 molecules share ≥1 primary target. Top 6 by shared-target count:

Molecule	Source	Status	Shared targets
DIGOXIN	ChEMBL + PubChem	Phase 4 (approved)	ATP1A1
LANSOPRAZOLE	ChEMBL + PubChem	Phase 4 (approved)	ATP1A1
DIGITOXIN	ChEMBL	Phase 4 (approved)	ATP1A1
OMEPRAZOLE	ChEMBL	Phase 4 (approved)	ATP1A1
ROSTAFUROXIN	ChEMBL	Phase 2	ATP1A1
Pantoprazole	PubChem	Approved	ATP1A1