HYDROXYSTILBAMIDINE ISETHIONATE


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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


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+;;

Physicochemical Descriptors

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

Bioactivity

Mechanism of Action	Action	Reference
DNA inhibitor	INHIBITOR	PubMed

Cross References

Resources	Reference
ChEMBL	CHEMBL2023895
FDA SRS	0163PVD2QZ
PubChem	10779
SureChEMBL	SCHEMBL554644

CONTENTS


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).