dicumarol   

GtoPdb Ligand ID: 6808

Synonyms: bishydroxycoumarin | Melitoxin®
dicumarol is an approved drug (FDA (1944))
Compound class: Synthetic organic
Comment: Vitamin K epoxide reductase complex subunit 1 isoform 1 inhibitor
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 100.88
Molecular weight 336.06
XLogP 4.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=c1oc2ccccc2c(c1Cc1c(=O)oc2c(c1O)cccc2)O
Isomeric SMILES O=c1oc2ccccc2c(c1Cc1c(=O)oc2c(c1O)cccc2)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
InChI Key DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1944))
Withdrawn drug? Yes
IUPAC Name
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one
Synonyms
bishydroxycoumarin | Melitoxin®
Database Links
CAS Registry No. 66-76-2
ChEMBL Ligand CHEMBL1466
DrugBank Ligand DB00266
DrugCentral Ligand 867
GtoPdb PubChem SID 178103414
PubChem CID 54676038
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Wikipedia Dicumarol