DICUMAROL

Search structure
Trade Names:
Synonyms:
Status: Approved (1944)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 7QID3E7BG7

Structure
InChI Key DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor
Primary Target
vitamin K epoxide reductase complex subunit 1
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 300 - 600-1900 -
Enzyme Hydrolase
- 15010-15135.61 - - -6.184-4.594
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- 4426 - - -
Enzyme Oxidoreductase
- 2.6-450 - 1 81.2-92.5
Enzyme Protease Serine protease Serine protease SB clan Serine protease S8B subfamily
- 1300 - - -
Enzyme Transferase
- - - 60000 11.01-16.75
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -8.39--2.46
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
- - - - 19.32
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 39930 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 66-76-2
ChEBI 4513
ChEMBL CHEMBL1466
DrugBank DB00266
DrugCentral 867
EPA CompTox DTXSID8021729
FDA SRS 7QID3E7BG7
Human Metabolome Database HMDB14411
Guide to Pharmacology 6808
KEGG C00796
PDB DTC
PubChem 54676038
SureChEMBL SCHEMBL33891
ZINC ZINC000003869855
CONTENTS