EcoDrugPlus


Synonyms	Metabromsalan NSC-526280
Status
Molecule Category	Free-form
UNII	8Q21Y09R21
EPA CompTox	DTXSID3042132


InChI Key	YALKQBRWLMDVSA-UHFFFAOYSA-N
Smiles	O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O
InChI	InChI=1S/C13H9Br2NO2/c14-8-6-10(12(17)11(15)7-8)13(18)16-9-4-2-1-3-5-9/h1-7,17H,(H,16,18)

Property Name	Value
Molecular Formula	C13H9Br2NO2
Molecular Weight	371.03
AlogP	4.17
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.33
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	18.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Onchocerca ochengi	-	-	-	-	50-100

Resources	Reference
ChEMBL	CHEMBL1801800
FDA SRS	8Q21Y09R21
PubChem	17404
SureChEMBL	SCHEMBL1162534
ZINC	ZINC000000537985

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

METABROMSALAN

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References