ACETYLCHOLINE

Search structure
Synonyms:
Status: Approved (1973)
Entry Type: Small molecule
Molecule Category: Parent
ATC: S01EB09
UNII: N9YNS0M02X
Parent Compound: ACETYLCHOLINE

Structure
InChI Key OIPILFWXSMYKGL-UHFFFAOYSA-N
Smile CC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H16NO2+
Molecular Weight 146.21
AlogP 0.26
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 10.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
2-100000 - - 8-45 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
2-100000 - - 8-45 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor delta subunit
5000 - - - -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor
2-100000 - - 8-45 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
1-100000 12-24000 17378-17378 5800-23000 -
Unclassified protein
- - - 3162-6310 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Anemia 2 D000740 ClinicalTrials
Diabetes Mellitus, Type 2 2 D003924 ClinicalTrials
Anemia, Sickle Cell 2 D000755 ClinicalTrials
Ischemia 1 D007511 ClinicalTrials
Inflammation 1 D007249 ClinicalTrials
HIV Infections 1 D015658 ClinicalTrials
Coronary Disease 1 D003327 ClinicalTrials

Related Entries

MCS

Parent
Salt
Parent

Cross References

Resources Reference
CAS NUMBER 51-84-3
ChEBI 15355
ChEMBL CHEMBL667
DrugBank DB03128
DrugCentral 65
EPA CompTox DTXSID8075334
FDA SRS N9YNS0M02X
Human Metabolome Database HMDB0000895
Guide to Pharmacology 8593
KEGG C01996
PDB ACH
PharmGKB PA448031
PubChem 187
SureChEMBL SCHEMBL3216
ZINC ZINC000003079336
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