DIMERCAPROL


Trade Names	BAL
Synonyms	1-propanol, 2,3-dimercapto 2,3,-dimercapto-1-propanol 2,3-dithiopropan-1-ol 2,3-dithiopropanol Anti-Lewisite Antoxol B.a.l. Bal Dicaptol Dimercaprol Dimercaprolum Dimersol NSC-39515 NSC-4646 Panobal Sulfactin
Status
Molecule Category	Free-form
ATC	V03AB09
UNII	0CPP32S55X
EPA CompTox	DTXSID5040461


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

Structure


InChI Key	WQABCVAJNWAXTE-UHFFFAOYSA-N
Smiles	OCC(S)CS
InChI	InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C3H8OS2
Molecular Weight	124.23
AlogP	0.21
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	6.0

Bioactivity

Mechanism of Action	Action	Reference
Heavy metals chelating agent	CHELATING AGENT	DailyMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2	5000-50100	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of Aeromonas hydrophila ATCC 7966 CphA expressed in Escherichia coli LMG194 at 50 uM using CPC-1 as substrate preincubated for 10 mins followed by substrate addition by fluorescence assay relative to control	Aeromonas hydrophila subsp. hydrophila ATCC 7966	80.0 %

Cross References

Resources	Reference
ChEBI	64198
ChEMBL	CHEMBL1597
DrugBank	DB06782
DrugCentral	3150
FDA SRS	0CPP32S55X
Human Metabolome Database	HMDB0015677
KEGG	C02924
PharmGKB	PA165958406
PubChem	3080
SureChEMBL	SCHEMBL15969

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).