PHENPROCOUMON

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC B01AA04
UNII Q08SIO485D
EPA CompTox DTXSID5023459

Structure

InChI Key DQDAYGNAKTZFIW-UHFFFAOYSA-N
Smiles CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChI
InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16O3
Molecular Weight 280.32
AlogP 4.04
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.44
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor INHIBITOR PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - 200 -
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- - - 0.8-800 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 0.8 -
Rattus norvegicus
- - - 200 -

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 50438
ChEMBL CHEMBL1465
DrugBank DB00946
DrugCentral 2138
FDA SRS Q08SIO485D
Human Metabolome Database HMDB0015081
Guide to Pharmacology 6839
KEGG D05457
PubChem 54680692
SureChEMBL SCHEMBL43031
ZINC ZINC03876174
CONTENTS