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Bifemelane

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Bifemelane
DrugBank Accession Number
DB13550
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 269.388
Monoisotopic: 269.177964365
Chemical Formula
C18H23NO
Synonyms
  • Bifemelane
  • Bifemelano
  • Bifemelanum
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AAmine oxidase [flavin-containing] A
modulator
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
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1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when 1,2-Benzodiazepine is combined with Bifemelane.
AcenocoumarolThe risk or severity of adverse effects can be increased when Bifemelane is combined with Acenocoumarol.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Bifemelane.
AcetophenazineThe risk or severity of CNS depression can be increased when Acetophenazine is combined with Bifemelane.
AgomelatineThe risk or severity of CNS depression can be increased when Agomelatine is combined with Bifemelane.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Bifemelane hydrochloride2N52S01UFY62232-46-6MEAHDXWXNNDSAK-UHFFFAOYSA-N

Categories

ATC Codes
N06AX08 — Bifemelane
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Dialkylamines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Amine / Aromatic homomonocyclic compound / Diphenylmethane / Ether / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Z4501GN13G
CAS number
90293-01-9
InChI Key
QSQQPMHPCBLLGX-UHFFFAOYSA-N
InChI
InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3
IUPAC Name
[4-(2-benzylphenoxy)butyl](methyl)amine
SMILES
CNCCCCOC1=CC=CC=C1CC1=CC=CC=C1

References

General References
Not Available
ChemSpider
2286
BindingDB
50330499
RxNav
47111
ChEBI
92338
ChEMBL
CHEMBL1192517
ZINC
ZINC000001542896
Wikipedia
Bifemelane

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00162 mg/mLALOGPS
logP3.67ALOGPS
logP4.12Chemaxon
logS-5.2ALOGPS
pKa (Strongest Basic)10.54Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area21.26 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity84.49 m3·mol-1Chemaxon
Polarizability32.32 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-4099baa341bfc1206aab
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-4190000000-d8bbf799bd6cf476171c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9320000000-7b7ca7e503dd5d2acaa9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-1790000000-c8267150b95d8c95e2e4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-65bc843d182c8bf3614e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-1900000000-bac323ff755f7274e14f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.1754427
predicted
DarkChem Lite v0.1.0
[M-H]-163.68279
predicted
DeepCCS 1.0 (2019)
[M+H]+181.7661427
predicted
DarkChem Lite v0.1.0
[M+H]+166.04077
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.4467427
predicted
DarkChem Lite v0.1.0
[M+Na]+172.13393
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Amine oxidase [flavin-containing] A
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Modulator
General Function
Catalyzes the oxidative deamination of primary and some secondary amine such as neurotransmitters, with concomitant reduction of oxygen to hydrogen peroxide and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues (PubMed:18391214, PubMed:20493079, PubMed:24169519, PubMed:8316221). Preferentially oxidizes serotonin (PubMed:20493079, PubMed:24169519). Also catalyzes the oxidative deamination of kynuramine to 3-(2-aminophenyl)-3-oxopropanal that can spontaneously condense to 4-hydroxyquinoline (By similarity)
Specific Function
aliphatic amine oxidase activity
Gene Name
MAOA
Uniprot ID
P21397
Uniprot Name
Amine oxidase [flavin-containing] A
Molecular Weight
59681.27 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at June 23, 2017 20:44 / Updated at August 26, 2024 19:22