EcoDrugPlus


Synonyms	DNDI1724943
Molecule Category	Free-form
UNII	DJW8M9OX1H
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 ...

Synonyms

DNDI1724943

Molecule Category

Free-form

UNII

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	HZRSNVGNWUDEFX-UHFFFAOYSA-N
Smiles	CON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3
InChI	InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3

InChI Key

HZRSNVGNWUDEFX-UHFFFAOYSA-N

Smiles

CON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3

InChI

InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3

Property Name	Value
Molecular Formula	C19H18ClN3O4
Molecular Weight	387.82
AlogP	4.64
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	65.81
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H18ClN3O4

Molecular Weight

387.82

AlogP

4.64

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

65.81

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

27.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Sus scrofa	-	-	-	3.3	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Sus scrofa

3.3

Resources	Reference
ChEMBL	CHEMBL519873
FDA SRS	DJW8M9OX1H
PubChem	6422843
SureChEMBL	SCHEMBL18441
ZINC	ZINC02511853

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

PYRACLOSTROBIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References