General Information of the Compound
Compound ID
CP0147413
Compound Name
4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one
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Synonyms
2-hydroxy-3-(1-phenylpropyl)chromen-4-one
3-(1'-Phenyl-propyl)-4-oxycoumarin
3-(1'-Phenyl-propyl)-4-oxycoumarin [German]
3-(1-Phenylpropyl)-4-hydroxycoumarin
3-(alpha-Ethylbenzyl)-4-hydroxycoumarin
3-(alpha-Phenylpropyl)-4-hydroxycoumarin
4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one
4-Hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one
Falithiom
Falithrom
Falithrom (TN)
Fencumar
Fenprocoumona
Fenprocoumona [INN-Spanish]
Fenprocumon
Fenprocumone
Fenprocumone [DCIT]
Hexal Brand of Phenprocoumon
Liquamar
Liquamar (TN)
Marcoumar
Marcoumar (TN)
Marcumar
Marcumar (TN)
Marcuphen
Phenprocoumalol
Phenprocoumarol
Phenprocoumarole
Phenprocoumon
Phenprocoumon (USAN/INN)
Phenprocoumon [USAN:INN:BAN]
Phenprocoumone
Phenprocoumone [INN-French]
Phenprocoumonum
Phenprocoumonum [INN-Latin]
Phenprocumone
Phenprocumonum
Phenprogramma
Phenylpropylhydroxycumarinum
Ro 1-4849
Roche Brand of Phenprocoumon
U29342
Worwag Brand of Phenprocoumon
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Structure
Formula
C18H16O3
Molecular Weight
280.323
Canonical SMILES
CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
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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
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InChIKey
DQDAYGNAKTZFIW-UHFFFAOYSA-N
CAS
435-97-2
Physicochemical Property
logP
4.0405
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
50.44
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 54680692
SID: 14848717
ChEMBL ID
CHEMBL1465
DrugBank ID
DB00946
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00004, Pol polyprotein
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000247 MT-4
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 1000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.8 nM
2 Ki = 1000 nM
Clinical Information about the Compound
Drug 1 ( Phenprocoumon )
Drug Name Phenprocoumon
Indication
Thrombosis
Approved
Target(s)
Vitamin K epoxide reductase complex 1 (VKORC1)
 Target Info 
Inhibitor