EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	JPWFMOCBFVINHR-UHFFFAOYSA-N
Smiles	COC(=O)C(CNCCc1ccc(OC)c(OC)c1)Cc2ccccc2
InChI	InChI=1S/C21H27NO4/c1-24-19-10-9-17(14-20(19)25-2)11-12-22-15-18(21(23)26-3)13-16-7-5-4-6-8-16/h4-10,14,18,22H,11-13,15H2,1-3H3

InChI Key

JPWFMOCBFVINHR-UHFFFAOYSA-N

Smiles

COC(=O)C(CNCCc1ccc(OC)c(OC)c1)Cc2ccccc2

InChI

InChI=1S/C21H27NO4/c1-24-19-10-9-17(14-20(19)25-2)11-12-22-15-18(21(23)26-3)13-16-7-5-4-6-8-16/h4-10,14,18,22H,11-13,15H2,1-3H3

Property Name	Value
Molecular Formula	C21H27NO4
Molecular Weight	357.44
AlogP	3.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	56.79
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H27NO4

Molecular Weight

357.44

AlogP

3.56

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

56.79

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

26.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	193000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

193000

Resources	Reference
ChEMBL	CHEMBL2298617
PubChem	76324228

Resources

Reference

ChEMBL

CHEMBL2298617

PubChem

76324228

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

RAC-2-BENZYL-4-[2-(3,4-DIMETHOXY-PHENYL)-ETHYLAMINO]-BUTYRICACID METHYL ESTER

Structure

Physicochemical Descriptors

Pharmacology

Cross References