NALMEFENE

Search structure
Synonyms:
Status: Approved (1995)
Entry Type: Small molecule
Molecule Category: Parent
ATC: N07BB05
UNII: TOV02TDP9I

Structure
InChI Key WJBLNOPPDWQMCH-MBPVOVBZSA-N
Smile 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

Primary Target
κ receptor
μ receptor
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
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 17-17
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 35-36
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 31-31
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 0-1 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Alcoholism 4 D000437 ClinicalTrials
Gambling 2 D005715 ClinicalTrials
Non-alcoholic Fatty Liver Disease 2 D065626 ClinicalTrials
Smoking Cessation 2 D016540 ClinicalTrials
Dermatitis, Atopic 2 D003876 ClinicalTrials
Opioid-Related Disorders 1 D009293 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials

Related Entries

MCS

Scaffolds

UNKNOWN

Cross References

Resources Reference
CAS NUMBER 55096-26-9
ChEBI 7457
ChEMBL CHEMBL982
DrugBank DB06230
DrugCentral 1876
EPA CompTox DTXSID8023347
FDA SRS TOV02TDP9I
Guide to Pharmacology 1628
KEGG C08027
PubChem 5284594
SureChEMBL SCHEMBL35230
ZINC ZINC000000403529
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