EcoDrugPlus


Synonyms	ASL-8052-001 Esmolol
Status
Molecule Category	Free-form
ATC	C07AB09
UNII	MDY902UXSR
EPA CompTox	DTXSID4022995


InChI Key	AQNDDEOPVVGCPG-UHFFFAOYSA-N
Smiles	COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChI	InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3

Property Name	Value
Molecular Formula	C16H25NO4
Molecular Weight	295.38
AlogP	1.53
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	67.79
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	21.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor	-	-	0.001-100	-	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters	-	-	-	-	31.2

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cavia porcellus	-	-	0.001-100	-	-
Homo sapiens	-	-	-	-	22.8-31.4

Resources	Reference
ChEBI	88206
ChEMBL	CHEMBL768
DrugBank	DB00187
DrugCentral	1054
FDA SRS	MDY902UXSR
Human Metabolome Database	HMDB0014333
Guide to Pharmacology	7178
KEGG	C06980
PharmGKB	PA449500
PubChem	59768
SureChEMBL	SCHEMBL3605

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ESMOLOL

Structure

Physicochemical Descriptors

Pharmacology

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