NALMEFENE

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Synonyms
Status
Molecule Category Free-form
ATC N07BB05
UNII TOV02TDP9I
EPA CompTox DTXSID8023347

Structure

InChI Key WJBLNOPPDWQMCH-MBPVOVBZSA-N
Smiles C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChI
InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25NO3
Molecular Weight 339.44
AlogP 2.51
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 52.93
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2B Cytochrome P450 2B6
- - - - 5-5.2
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 17-17.1
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 35-35.5
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 30.9-31
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 60-60
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - 0.2951-0.912 0.083-16 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 2 -
Homo sapiens
- - 0.2951-0.912 0.083-16 5-60

Related Entries

Cross References

Resources Reference
ChEBI 7457
ChEMBL CHEMBL982
DrugBank DB06230
DrugCentral 1876
FDA SRS TOV02TDP9I
Guide to Pharmacology 1628
KEGG C08027
PubChem 5284594
SureChEMBL SCHEMBL35230
ZINC ZINC000000403529
CONTENTS