EcoDrugPlus


Synonyms	ZK-93423
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 ...

Synonyms

ZK-93423

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	ALBKMJDFBZVHAK-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC
InChI	InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3

InChI Key

ALBKMJDFBZVHAK-UHFFFAOYSA-N

Smiles

CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC

InChI

InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3

Property Name	Value
Molecular Formula	C23H22N2O4
Molecular Weight	390.43
AlogP	4.18
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	73.44
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H22N2O4

Molecular Weight

390.43

AlogP

4.18

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

73.44

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

29.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	1	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Resources	Reference
ChEMBL	CHEMBL1518572
PubChem	121926
SureChEMBL	SCHEMBL7117282

Resources

Reference

ChEMBL

CHEMBL1518572

PubChem

121926

SureChEMBL

SCHEMBL7117282

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

SID26755019

Structure

Physicochemical Descriptors

Pharmacology

Cross References