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	YSDNTJBORIAYFL-UHFFFAOYSA-N
Smiles	CCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1CC
InChI	InChI=1S/C13H17NO5/c1-4-8-10(12(16)18-5-2)9(7-15)14-11(8)13(17)19-6-3/h7,14H,4-6H2,1-3H3

InChI Key

YSDNTJBORIAYFL-UHFFFAOYSA-N

Smiles

CCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1CC

InChI

InChI=1S/C13H17NO5/c1-4-8-10(12(16)18-5-2)9(7-15)14-11(8)13(17)19-6-3/h7,14H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C13H17NO5
Molecular Weight	267.28
AlogP	2.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	85.46
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H17NO5

Molecular Weight

267.28

AlogP

2.62

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

85.46

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

19.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Escherichia coli	-	5600	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Escherichia coli

5600

Resources	Reference
ChEMBL	CHEMBL296730
PubChem	11687610
SureChEMBL	SCHEMBL7253205

Resources

Reference

ChEMBL

CHEMBL296730

PubChem

11687610

SureChEMBL

SCHEMBL7253205

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

DIETHYL 3-ETHYL-5-FORMYL-1H-PYRROLE-2,4-DICARBOXYLATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References