NEBICAPONE

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Synonyms
Status
Molecule Category Free-form
UNII NM2KXJ990T
EPA CompTox DTXSID30181912

Structure

InChI Key MRFOLGFFTUGAEB-UHFFFAOYSA-N
Smiles O=C(Cc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChI
InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11NO5
Molecular Weight 273.24
AlogP 2.43
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 100.67
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Mechanism of Action Action Reference
Catechol O-methyltransferase inhibitor INHIBITOR Other PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 3.7-690 - - 22-99
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 90
Mus musculus
- - - - 85.7
Rattus norvegicus
- 690 - - 22-99

Target Conservation

Protein: Catechol O-methyltransferase
Description: Catechol O-methyltransferase
Organism : Homo sapiens
P21964 ENSG00000093010

Cross References

Resources Reference
ChEMBL CHEMBL160038
DrugBank DB14849
FDA SRS NM2KXJ990T
PubChem 9838389
SureChEMBL SCHEMBL132167
ZINC ZINC000000008750
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