EcoDrugPlus


Trade Names	HYDROXYSTILBAMIDINE ISETHIONATE
Synonyms	Hydroxystilbamidine isethionate NSC-259242 Oxistilbamidine isethionate
Status
Molecule Category	Salt-form
UNII	0163PVD2QZ

Trade Names

HYDROXYSTILBAMIDINE ISETHIONATE

Synonyms

Hydroxystilbamidine isethionate

NSC-259242

Oxistilbamidine isethionate

Status

Molecule Category

Salt-form

UNII

0163PVD2QZ


InChI Key	XVTQTNAKZYLTNZ-HFPMQDOPSA-N
Smiles	N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChI	InChI=1S/C16H16N4O.2C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;23-1-2-7(4,5)6/h1-9,21H,(H3,17,18)(H3,19,20);23H,1-2H2,(H,4,5,6)/b4-1+;;

InChI Key

XVTQTNAKZYLTNZ-HFPMQDOPSA-N

Smiles

N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO

InChI

InChI=1S/C16H16N4O.2C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;2*3-1-2-7(4,5)6/h1-9,21H,(H3,17,18)(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b4-1+;;

Property Name	Value
Molecular Formula	C20H28N4O9S2
Molecular Weight	532.6
AlogP	2.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	119.97
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H28N4O9S2

Molecular Weight

532.6

AlogP

2.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

119.97

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

21.0

Mechanism of Action	Action	Reference
DNA inhibitor	INHIBITOR	PubMed

Mechanism of Action

Action

Reference

DNA inhibitor

INHIBITOR

PubMed

Resources	Reference
CAS NUMBER	533-22-2
ChEMBL	CHEMBL2023895
FDA SRS	0163PVD2QZ
PubChem	10779
SureChEMBL	SCHEMBL554644

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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, 23^rd March 2026

HYDROXYSTILBAMIDINE ISETHIONATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References