EcoDrugPlus


Synonyms	Iowh-032 Iowh032
Status
Molecule Category	Free-form
UNII	8Y3GDT6YWV

Synonyms

Iowh-032

Iowh032

Status

Molecule Category

Free-form

UNII

8Y3GDT6YWV


InChI Key	DSFNLJXHXBIKDS-UHFFFAOYSA-N
Smiles	O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1
InChI	InChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)

InChI Key

DSFNLJXHXBIKDS-UHFFFAOYSA-N

Smiles

O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1

InChI

InChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)

Property Name	Value
Molecular Formula	C22H15Br2N3O4
Molecular Weight	545.19
AlogP	5.69
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	97.48
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H15Br2N3O4

Molecular Weight

545.19

AlogP

5.69

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

97.48

Molecular species

ACID

Aromatic Rings

4.0

Heavy Atoms

31.0

Resources	Reference
ChEMBL	CHEMBL4297392
DrugBank	DB12959
FDA SRS	8Y3GDT6YWV
PubChem	135565181
SureChEMBL	SCHEMBL1114552
ZINC	ZINC000068151296

Resources

Reference

ChEMBL

DrugBank

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

IOWH-032

Structure

Physicochemical Descriptors

Cross References