DICUMAROL


Trade Names	DICUMAROL
Synonyms	Bishydroxycoumarin Dicoumarol Dicoumarolum Dicumarol NSC-17860 NSC-221570 NSC-41834
Status
Molecule Category	UNKNOWN
UNII	7QID3E7BG7
EPA CompTox	DTXSID8021729


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

Structure


InChI Key	DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Smiles	O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChI	InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H12O6
Molecular Weight	336.3
AlogP	2.9
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	100.88
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	25.0

Pharmacology

Mechanism of Action	Action	Reference
Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor	INHIBITOR	PubMed


Protein: Vitamin k epoxide reductase complex subunit 1 isoform 1 Description: Vitamin K epoxide reductase complex subunit 1 Organism : Homo sapiens Q9BQB6 ENSG00000167397

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9	-	-	-	600-1900	-
Enzyme Hydrolase	-	15136	-	-	12
Enzyme Oxidoreductase	-	3-450	-	1	81-93
Enzyme Protease Serine protease Serine protease SB clan Serine protease S8B subfamily	-	1300	-	-	-
Enzyme Transferase	-	-	-	60000	-
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Carboxylic acid receptor Kynurenic acid receptor	1300-9780	-	-	39	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	19
Transporter Primary active transporter ATP-binding cassette ABCB subfamily	-	39930	-	-	-

Related Entries

Cross References

Resources	Reference
ChEBI	4513
ChEMBL	CHEMBL1466
DrugBank	DB00266
DrugCentral	867
FDA SRS	7QID3E7BG7
Human Metabolome Database	HMDB0014411
Guide to Pharmacology	6808
KEGG	C00796
PDB	DTC
PubChem	54676038
SureChEMBL	SCHEMBL33891
ZINC	ZINC000003869855

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).