EcoDrugPlus


Synonyms	5-Methoxyisatin
Molecule Category	Free-form
UNII	C7GA9U9TN1
EPA CompTox	DTXSID00192838
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

5-Methoxyisatin

Molecule Category

Free-form

UNII

C7GA9U9TN1

EPA CompTox

DTXSID00192838

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	DMHGXMPXHPOXBF-UHFFFAOYSA-N
Smiles	COc1ccc2NC(=O)C(=O)c2c1
InChI	InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)

InChI Key

DMHGXMPXHPOXBF-UHFFFAOYSA-N

Smiles

COc1ccc2NC(=O)C(=O)c2c1

InChI

InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)

Property Name	Value
Molecular Formula	C9H7NO3
Molecular Weight	177.16
AlogP	0.65
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	55.4
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H7NO3

Molecular Weight

177.16

AlogP

0.65

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

55.4

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

13.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Arabidopsis thaliana	-	-	-	-	60
Brassica rapa subsp. oleifera	-	-	-	-	20-30

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Arabidopsis thaliana

Brassica rapa subsp. oleifera

20-30

Resources	Reference
CAS NUMBER	39755-95-8
ChEMBL	CHEMBL222660
FDA SRS	C7GA9U9TN1
PubChem	38333
SureChEMBL	SCHEMBL21602
ZINC	ZINC02007434

Resources

Reference

CAS NUMBER

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, 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

5-METHOXYISATIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References