TINOSTAMUSTINE


Synonyms	EDO-S 101 EDO-S-101 EDO-S101 Tinostamustine
Status
Molecule Category	UNKNOWN
UNII	29DKI2H2NY


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

Structure


InChI Key	GISXTRIGVCKQBX-UHFFFAOYSA-N
Smiles	Cn1c(CCCCCCC(=O)NO)nc2cc(N(CCCl)CCCl)ccc21
InChI	InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H28Cl2N4O2
Molecular Weight	415.37
AlogP	3.86
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	70.39
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of HDAC class1 (unknown origin)	Homo sapiens	6.0 nM
Inhibition of HDAC class2 (unknown origin)	Homo sapiens	6.0 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL3989941
DrugBank	DB15147
FDA SRS	29DKI2H2NY
PubChem	46836227
SureChEMBL	SCHEMBL7915449

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).