EcoDrugPlus


Molecule Category	Salt-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

Salt-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	SIMCDTUXLGJADR-UHFFFAOYSA-M
Smiles	[Cl-].CCCCc1c2c3cc(OC)c(OC)cc3CC[n+]2cc4c(OC)c(OC)ccc14
InChI	InChI=1S/C25H30NO4.ClH/c1-6-7-8-18-17-9-10-21(27-2)25(30-5)20(17)15-26-12-11-16-13-22(28-3)23(29-4)14-19(16)24(18)26;/h9-10,13-15H,6-8,11-12H2,1-5H3;1H/q+1;/p-1

InChI Key

SIMCDTUXLGJADR-UHFFFAOYSA-M

Smiles

[Cl-].CCCCc1c2c3cc(OC)c(OC)cc3CC[n+]2cc4c(OC)c(OC)ccc14

InChI

InChI=1S/C25H30NO4.ClH/c1-6-7-8-18-17-9-10-21(27-2)25(30-5)20(17)15-26-12-11-16-13-22(28-3)23(29-4)14-19(16)24(18)26;/h9-10,13-15H,6-8,11-12H2,1-5H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C25H30ClNO4
Molecular Weight	443.96
AlogP	6.02
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	40.79
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H30ClNO4

Molecular Weight

443.96

AlogP

6.02

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

40.79

Heavy Atoms

30.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Magnaporthe oryzae	-	-	-	-	0
Phaeosphaeria nodorum	-	-	-	-	0
Phytophthora infestans	-	-	-	-	0
Rhizoctonia solani	-	-	-	-	0
Ustilago maydis	-	-	-	-	0
Zymoseptoria tritici	-	-	-	-	90

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Magnaporthe oryzae

Phaeosphaeria nodorum

Phytophthora infestans

Rhizoctonia solani

Ustilago maydis

Zymoseptoria tritici

Resources	Reference
ChEMBL	CHEMBL2270081
PubChem	76334096

Resources

Reference

ChEMBL

CHEMBL2270081

PubChem

76334096

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

13-BUTYL-2,3,9,10-TETRAMETHOXY-5,6-DIHYDRO-ISOQUINO[3,2-A]ISOQUINOLINY LIUM CHLORIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References