LAPACHONE

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Synonyms
Status
Molecule Category Free-form
UNII 6N4FA2QQ6A
EPA CompTox DTXSID90197019

Structure

InChI Key QZPQTZZNNJUOLS-UHFFFAOYSA-N
Smiles CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChI
InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O3
Molecular Weight 242.27
AlogP 2.75
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 109 -2.91-25.41
Enzyme Oxidoreductase
- 440-440 - 100-100 -
Enzyme Phosphodiesterase
- 970 - - -
Enzyme Transferase
- 120 - - -
Unclassified protein
- 590 - - 77-99
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- - - -
Equus caballus
- - - - 11.21
Escherichia coli
- 590 - - 77-99
Homo sapiens
- 7.4-970 - 100-109 10-100
Human herpesvirus 4
- - - - 4.7-73.1
Leishmania infantum
- 670 - - -
Leptomonas seymouri
- 400 - - -
Mus musculus
- 300-470 - - -
Plasmodium berghei
- - - - 28-34

Cross References

Resources Reference
ChEBI 10429
ChEMBL CHEMBL15192
DrugBank DB11948
FDA SRS 6N4FA2QQ6A
KEGG C10367
PubChem 3885
SureChEMBL SCHEMBL107042
ZINC ZINC000001531790
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