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	GRBUDEMWRUSKBV-UHFFFAOYSA-N
Smiles	NS(=O)(=O)c1ccc(Nc2nc3OC(=C(C#N)C(c4ccc(cc4)[N+](=O)[O-])c3s2)NC(=O)CCC(=O)O)cc1
InChI	InChI=1S/C23H18N6O8S2/c24-11-16-19(12-1-5-14(6-2-12)29(33)34)20-22(37-21(16)27-17(30)9-10-18(31)32)28-23(38-20)26-13-3-7-15(8-4-13)39(25,35)36/h1-8,19H,9-10H2,(H,26,28)(H,27,30)(H,31,32)(H2,25,35,36)

InChI Key

GRBUDEMWRUSKBV-UHFFFAOYSA-N

Smiles

NS(=O)(=O)c1ccc(Nc2nc3OC(=C(C#N)C(c4ccc(cc4)[N+](=O)[O-])c3s2)NC(=O)CCC(=O)O)cc1

InChI

InChI=1S/C23H18N6O8S2/c24-11-16-19(12-1-5-14(6-2-12)29(33)34)20-22(37-21(16)27-17(30)9-10-18(31)32)28-23(38-20)26-13-3-7-15(8-4-13)39(25,35)36/h1-8,19H,9-10H2,(H,26,28)(H,27,30)(H,31,32)(H2,25,35,36)

Property Name	Value
Molecular Formula	C23H18N6O8S2
Molecular Weight	570.55
AlogP	2.5
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	266.93
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C23H18N6O8S2

Molecular Weight

570.55

AlogP

2.5

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

266.93

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

39.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	15000-32000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

15000-32000

Resources	Reference
ChEMBL	CHEMBL2237260
PubChem	71466633

Resources

Reference

ChEMBL

CHEMBL2237260

PubChem

71466633

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

4-(6-CYANO-7-(4-NITROPHENYL)-2-(4-SULFAMOYLPHENYLAMINO)-7H-PYRANO[2,3-D]THIAZOL-5-YLAMINO)-4-OXOBUTANOICACID

Structure

Physicochemical Descriptors

Pharmacology

Cross References