SULFIRAM


Synonyms	Monosulfiram NSC-36731 Sulfiram Sulfirame Tetmosol
Status
Molecule Category	UNKNOWN
UNII	1XHL4Q8P7Y
EPA CompTox	DTXSID5058222


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

Structure


InChI Key	CTPKSRZFJSJGML-UHFFFAOYSA-N
Smiles	CCN(CC)C(=S)SC(=S)N(CC)CC
InChI	InChI=1S/C10H20N2S3/c1-5-11(6-2)9(13)15-10(14)12(7-3)8-4/h5-8H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H20N2S3
Molecular Weight	264.49
AlogP	2.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	6.48
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate at 10 uM by malachite green dye-based assay	Homo sapiens	17.98 %

Cross References

Resources	Reference
ChEBI	135093
ChEMBL	CHEMBL2004297
DrugCentral	3569
FDA SRS	1XHL4Q8P7Y
PubChem	7215
SureChEMBL	SCHEMBL160769
ZINC	ZINC000001669508

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).