phenprocoumon   

GtoPdb Ligand ID: 6839

Synonyms: Liquamar® | phenprocoumarol
phenprocoumon is an approved drug (FDA (1957))
Compound class: Synthetic organic
Comment: Vitamin K epoxide reductase complex subunit 1 isoform 1 inhibitor. The INN-designated compound is a racemic mixture of two enantiomers.The structure shown here does not specify stereochemistry and represents the mixture.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 50.44
Molecular weight 280.11
XLogP 4.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1
Isomeric SMILES CCC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1
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
InChI Key DQDAYGNAKTZFIW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1957))
Withdrawn drug? Yes
IUPAC Name
4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one
International Nonproprietary Names
INN number INN
247 phenprocoumon
Synonyms
Liquamar® | phenprocoumarol
Database Links
CAS Registry No. 435-97-2
DrugBank Ligand DB00946
DrugCentral Ligand 2138
GtoPdb PubChem SID 178103445
PubChem CID 54680692
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Wikipedia Phenprocoumon