DICUMAROL

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII 7QID3E7BG7
EPA CompTox DTXSID8021729

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
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 -
Enzyme Hydrolase
- - - - 5.48-12.27
Enzyme Oxidoreductase
- 2.6-450 - 1 81.2-92.5
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Carboxylic acid receptor Kynurenic acid receptor
- - - 39 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 19.32-33.08
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 19.32-33.08
Electrophorus electricus
- - - - 12.27
Equus caballus
- - - - 5.48
Homo sapiens
- 2.6-450 - 39 81.2-92.5
Rattus norvegicus
- - - 1 -
Strongylocentrotus purpuratus
- - - - 50

Target Conservation

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

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